[1]T. E. Abrudan, J. Eriksson, and V. Koivunen (2008-03)Steepest descent algorithms for optimization under unitary matrix constraint.
56 (3), pp. 1134–1147.
External Links: ISSN 1941-0476,
DocumentCited by: §3.50.
[2]T. Abrudan, J. Eriksson, and V. Koivunen (2009-09-01)Conjugate gradient algorithm for optimization under unitary matrix constraint.
89 (9), pp. 1704–1714.
External Links: ISSN 0165-1684,
Link,
DocumentCited by: §3.50.
[3]C. Adamo and V. Barone (1999).
J. Chem. Phys.110, pp. 6158.
Cited by: 5th item,
6th item,
7th item.
[4]R. C. Albers, L. Bohlin, M. Roy, and J. W. Wilkins (1976-01)Normal and umklapp phonon decay rates due to phonon-phonon and electron-phonon scattering in potassium at low temperatures.
13 (2), pp. 768–786.
External Links: DocumentCited by: §3.40.
[5]P. B. Allen (1972-10)Neutron Spectroscopy of Superconductors.
6 (7), pp. 2577–2579.
External Links: Document,
ISSN 0556-2805Cited by: §3.40.
[6]C. V. Alsenoy (1988).
J. Comput. Chem.9, pp. 620.
Cited by: §3.25,
§3.3.
[7]C. Ambrosch-Draxl and J. O. Sofo (2006)Linear optical properties of solids within the full-potential linearized augmented planewave method.
Computer Physics Communications (175), pp. 1–14.
Cited by: §3.42.
[8]A. Ambrosetti, A. M. Reilly, R. A. DiStasio, and A. Tkatchenko (2014)Long-range correlation energy calculated from coupled atomic response functions.
The Journal of Chemical Physics140, pp. 18A508.
External Links: DocumentCited by: §3.17,
§3.21.
[9]H.C. Andersen (1980).
J. Chem. Phys.72, pp. 2384.
Cited by: §3.12.
[10]D. Andrae (2000)Finite nuclear charge density distributions in electronic structure calculations for atoms and molecules.
Physics Reports336 (6), pp. 413–525.
External Links: ISSN 0370-1573,
Document,
LinkCited by: §3.53.
[11]O. Andreussi, I. Dabo, and N. Marzari (2012)Revised self-consistent continuum solvation in electronic-structure calculations.
J. Chem. Phys.136 (6), pp. 064102–1–064102–20.
External Links: LinkCited by: §3.18.1,
§3.18.4,
§3.18.4,
§3.18,
§3.18,
Table 3.1,
§3.18.2.
[12]V. I. Anisimov (Ed.) (2000)Strong coulomb correlations in electronic structure calculations.
Gordon and Breach, New York.
Cited by: §3.3.
[13]V.I. Anisimov, J. Zaanen, and O. K. Andersen (1991-07)Band theory and Mott insulators: Hubbard U instead of Stoner I.
Phys. Rev. B44, pp. 943–954.
External Links: Document,
LinkCited by: §3.19.
[14]R. Armiento and A. E. Mattsson (2005).
Phys. Rev. B72, pp. 085108.
Cited by: 1st item.
[15]A. Arnold, F. Weigend, and F. Evers (2007)Quantum chemistry calculations for molecules coupled to reservoirs: formalism, implementation, and application to benzenedithiol.
J. Chem. Phys.126, pp. 174101.
External Links: DocumentCited by: §5.3.2,
Chapter 5.
[16]G. Aubert (2013-06)An alternative to Wigner d-matrices for rotating real spherical harmonics.
AIP Adv.3 (6), pp. 062121.
External Links: Document,
ISSN 2158-3226,
LinkCited by: §4.7.5.
[17]N. Auer, L. Einkemmer, P. Kandolf, and A. Ostermann (2018)Magnus integrators on multicore cpus and gpus.
Computer Physics Communications228.
External Links: Document,
LinkCited by: §3.30,
§3.30.
[18]M. Azizi, J. Wilhelm, D. Golze, R. L. P. F. A. Delesma, P. Rinke, M. Giantomassi, and X. Gonze (2004)Validation of the GreenX library time-frequency component for efficient GW and RPA calculations.
Phys. Rev. B109, pp. 245101.
External Links: DocumentCited by: 4th item.
[19]M. Azizi, J. Wilhelm, D. Golze, M. Giantomassi, R. L. Panadés-Barrueta, F. A. Delesma, A. Buccheri, A. Gulans, P. Rinke, C. Draxl, and X. Gonze (2023)Time-frequency component of the GreenX library: minimax grids for efficient RPA and GW calculations.
J. Open Source Softw.8, pp. 5570.
External Links: DocumentCited by: 4th item.
[20]A. Bagrets (2013)Spin-polarized electron transport across metal-organic molecules: a density functional theory approach.
J. Chem. Theory Comput.9, pp. 2801.
Cited by: Chapter 5.
[21]J. Baker, J. Andzelm, A. Scheiner, and B. Delley (1994).
J. Chem. Phys.101, pp. 8894.
Cited by: §3.5,
§3.5.
[22]A. Barducci, G. Bussi, and M. Parrinello (2008)Well-tempered metadynamics: a smoothly converging and tunable free-energy method.
Phys. Rev. Lett.100, pp. 020603.
Cited by: §4.9.
[23]A. P. Bartók and J. R. Yates (2019)Regularized scan functional.
The Journal of chemical physics150 (16), pp. 161101.
Cited by: 3rd item.
[24]C. I. Bayly, P. Cieplak, W. D. Cornell, and P. A. Kollman (1993)A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the resp model.
J. Phys. Chem.97, pp. 10269–10280.
Cited by: §3.44.
[25]A. D. Becke and K. E. Edgecombe (1990).
J. Chem. Phys.92, pp. 5397.
Cited by: 9th item.
[26]A.D. Becke and E.R. Johnson (2007)Exchange-hole dipole moment and the dispersion interaction revisited.
J. Chem. Phys.127, pp. 154108.
Cited by: §3.22.
[27]A.D. Becke (1988).
J. Chem. Phys.88, pp. 1053.
Cited by: 2nd item.
[28]A. Becke (1986)On the large-gradient behavior of the density functional exchange energy.
J. Chem. Phys.85, pp. 7184.
Cited by: 11st item,
10th item,
8th item,
9th item.
[29]J. Behler, B. Delley, S. Lorenz, K. Reuter, and M. Scheffler (2005).
Phys. Rev. Lett.94, pp. 036104.
Cited by: §3.14.
[30]J. Behler, B. Delley, K. Reuter, and M. Scheffler (2007).
Phys. Rev. B75, pp. 115409.
Cited by: §3.14.
[31]N. Ben Amor, S. Evangelisti, T. Leininger, and D. Andrae (2021)Local orbitals in quantum chemistry.
In Basis Sets in Computational Chemistry, E. Perlt (Ed.),
Lecture Notes in Chemistry, pp. 41–101.
External Links: ISBN 978-3-030-67262-1,
Link,
DocumentCited by: §3.50.
[32]P. Bendt and A. Zunger (1983)Simultaneous relaxation of nuclear geometries and electric charge densities in electronic structure theories.
Physical Review Letters50 (21), pp. 1684–1688.
External Links: DocumentCited by: §3.11.
[33]B. H. Besler, K. M. Merz, and P. A. Kollman (1990)Atomic charges derived from semiempirical methods..
J. Comput. Chem.11, pp. 431–439.
Cited by: §3.44.
[34]M. A. Blanco, M. Flórez, and M. Bermejo (1997-12)Evaluation of the rotation matrices in the basis of real spherical harmonics.
Comp. Theor. Chem.419 (1–3), pp. 19–27.
External Links: Document,
ISSN 0166-1280,
LinkCited by: §4.7.5.
[35]M. A. Blanco, M. Flórez, and M. Bermejo (1997)Evaluation of the rotation matrices in the basis of real spherical harmonics.
Journal of Molecular Structure: THEOCHEM419 (1–3), pp. 19 – 27.
External Links: ISSN 0166-1280,
Document,
LinkCited by: 1st item,
item 3..
[37]S.D. Bond, B.J. Leimkuhler, and B.B. Laird (1999)The Nose-Poincare method for constant temperature molecular dynamics.
J. Comp. Phys.151 (1), pp. 114–134.
Cited by: §3.12.
[38]A. Bondi (1964)Van der waals volumes and radii..
J. Phys. Chem.68, pp. 441–451.
Cited by: §3.44.
[39]S. Botti and M. Gatti (2012)Fundamentals of time-dependent density functional theory.
A.L. M. Marques, T. N. Maitra, M.S. F. Nogueira, E.K.U. Gross, and A. Rubio (Eds.),
pp. 29–50.
External Links: ISBN 978-3-642-23518-4,
Document,
LinkCited by: §3.42.
[40]C. L. Box, W. G. Stark, and R. J. Maurer (2023-09)Ab initio calculation of electron-phonon linewidths and molecular dynamics with electronic friction at metal surfaces with numeric atom-centred orbitals.
5 (3), pp. 035005.
External Links: Document,
ISSN 2516-1075Cited by: §3.40,
§3.40,
§3.40.
[41]S.F. Boys and I. Shavitt (1959).
University of Wisconsin Rept.WIS-AF-13.
Cited by: §3.25,
§3.3.
[42]C. J. Bradley and A. P. Cracknell (1972)The mathematical theory of symmetry in solids : representation theory for point groups and space groups.
Clarendon Press.
Cited by: 1st item.
[43]C. M. Breneman and K. B. Wiberg (1990)Determining atom-centered monopoles from molecular electrostatic potentials. the need for high sampling density in formamide conformational analysis..
J. Comput. Chem.11, pp. 361–373.
Cited by: §3.44.
[44]K. Brezina, Y. Litman, and M. Rossi (2025)Explaining principles of tip-enhanced raman images with ab initio modeling.
arXiv:2509.13075.
External Links: 2509.13075,
LinkCited by: §3.16.1.
[45]K. R. Brorsen, Y. Yang, and S. Hammes-Schiffer (2017)Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries.
J. Phys. Chem. Lett.8, pp. 3488–3493.
External Links: DocumentCited by: 2nd item.
[46]A. Bruner, D. LaMaster, and K. Lopata (2016)Accelerated broadband spectra using transition dipole decomposition and padé approximants.
Journal of Chemical Theory and Computation12 (8).
External Links: DocumentCited by: 3rd item.
[47]P. Bultinck, C. Van Alsenoy, P.W. Ayers, and R. Carbo-Dorca (2007)Critical analysis and extension of the hirshfeld atoms in molecules.
J. Chem. Phys.126, pp. 144111.
Cited by: §3.52,
§3.52.
[48]O. Bunermann, H. Y. Jiang, Y. Dorenkamp, A. Kandratsenka, S. M. Janke, D. J. Auerbach, and A. M. Wodtke (2015)Electron-hole pair excitation determines the mechanism of hydrogen atom adsorption.
350 (6266), pp. 1346–1349.
External Links: DocumentCited by: §3.40.
[49]G. Bussi, D. Donadio, and M. Parrinello (2007)Canonical sampling through velocity rescaling.
J. Chem. Phys.126, pp. 014101.
Cited by: §3.12,
§3.12.
[50]M. Calandra, G. Profeta, and F. Mauri (2010-10)Adiabatic and nonadiabatic phonon dispersion in a Wannier function approach.
82 (16), pp. 165111.
External Links: Document,
ISSN 1098-0121Cited by: §3.40.
[51]C. Campana, B. Mussard, and T. K. Woo (2009)Electrostatic potential derived atomic charges for periodic systems using a modified error functional.
J. Chem. Theory Comput.5, pp. 2866–2878.
Cited by: §3.44,
§3.44.
[52]M. E. Casida (1996)Time-depenent density-functional response theory for molecules.
Theoretical and Computational Modeling of NLO and Electronic Materials.
Cited by: §3.29.
[53]Castro,Alberto, M. A. L., and Rubio,Angel (2004)Propagators for the Time-dependent Kohn-Sham Equations.
The Journal of Chemical Physics121 (8), pp. 3425–3433.
External Links: DocumentCited by: §3.30.
[54]D. M. Ceperley and B. J. Alder (1980)Ground state of the electron gas by a stochastic method.
Phys. Rev. Lett.45, pp. 566–569.
Cited by: 1st item,
2nd item.
[55]M. Ceriotti, G. Bussi, and M. Parrinello (2009-01)Langevin equation with colored noise for constant-temperature molecular dynamics simulations.
Phys. Rev. Lett.102, pp. 020601.
External Links: Document,
LinkCited by: §3.12,
§3.12.
[56]M. Ceriotti, G. Bussi, and M. Parrinello (2010)Colored-noise thermostats à la carte.
Journal of Chemical Theory and Computation6 (4), pp. 1170–1180.
External Links: Document,
Link,
http://pubs.acs.org/doi/pdf/10.1021/ct900563sCited by: §3.12,
§3.12.
[57]M. Ceriotti, J. More, Michele, and D. Manolopoulos (2014)I-pi: a python interface for ab initio path integral molecular dynamics simulations.
Comp. Phys. Comm.185, pp. 1019–1026.
Cited by: 3rd item,
§3.12.1.
[58]M. Ceriotti, M. Parrinello, T. E. Markland, and D. E. Manolopoulos (2010)Efficient stochastic thermostatting of path integral molecular dynamics.
The Journal of Chemical Physics133 (12), pp. 124104.
External Links: Link,
DocumentCited by: §3.12,
§3.12.
[59]D.J. Chadi and M.L. Cohen (1973).
Phys. Rev. B8, pp. 5747.
Cited by: §3.4.
[60]C. T. Chan, K. P. Bohnen, and K. Ho (1993)Accelerating the convergence of force calculations in electronic-structure computations.
Physical Review B47 (8), pp. 4771–4774.
External Links: DocumentCited by: §3.11.
[61]D.-J. Chen, A. C. Stern, B. Space, and J. K. Johnson (2010)Atomic charges derived from electrostatic potential for molecular and periodic systems.
J. Phys. Chem. A114, pp. 10225–10233.
Cited by: §3.44,
§3.44.
[62]L. E. Chirlian and M. M. Francl (1987)Atomic charges derived from electrostatic potentials: a detailed study..
J. Comput. Chem.8, pp. 894–905.
Cited by: §3.44.
[63]L. A. Constantin, E. Fabiano, and F. Della Sala (2012)Phys. Rev. B86, pp. 035130.
Cited by: 5th item.
[64]L. A. Constantin, E. Fabiano, and F. Della Sala (2025)Nonempirical adiabatic connection correlation functional from hartree–fock orbitals.
The Journal of Physical Chemistry Letters16 (13), pp. 3378–3388.
External Links: DocumentCited by: §3.35,
§3.35,
§3.35.
[65]L. A. Constantin, S. Śmiga, and F. Della Sala (2024-06)Towards adiabatic-connection interpolation model with broader applicability.
Phys. Rev. B109, pp. 235129.
External Links: Document,
LinkCited by: §3.35.
[66]S. R. Cox and D. E. Williams (1981)Representation of the molecular electrostatic potential by a net atomic charge model.
J. Comput. Chem.2, pp. 304–323.
Cited by: §3.44.
[67]C. J. Cramer and D. G. Truhlar (2008)A universal approach to solvation modeling.
Acc. Chem. Res.41 (6), pp. 760–768.
External Links: DocumentCited by: §3.18.
[68]G. Crooks (1998)Nonequilibrium measurements of free energy differences for microscopically reversible markovian systems.
J. Stat. Phys.90, pp. 1481.
Cited by: §4.9.
[69]T. J. Daas, E. Fabiano, F. Della Sala, P. Gori-Giorgi, and S. Vuckovic (2021)Noncovalent interactions from models for the møller–plesset adiabatic connection.
J. Phys. Chem. Lett.12 (20), pp. 4867–4875.
External Links: DocumentCited by: §3.35,
§3.35.
[70]S. de Gironcoli (1995-03)Lattice dynamics of metals from density-functional perturbation theory.
Phys. Rev. B51, pp. 6773–6776.
External Links: Document,
LinkCited by: §3.36.
[71]C.W. De Jager, H. De Vries, and C. De Vries (1974)Nuclear charge- and magnetization-density-distribution parameters from elastic electron scattering.
Atomic Data and Nuclear Data Tables14 (5), pp. 479–508.
Note: Nuclear Charge and Moment DistributionsExternal Links: ISSN 0092-640X,
Document,
LinkCited by: §3.53.
[72]H. De Vries, C.W. De Jager, and C. De Vries (1987)Nuclear charge-density-distribution parameters from elastic electron scattering.
Atomic Data and Nuclear Data Tables36 (3), pp. 495–536.
External Links: ISSN 0092-640X,
Document,
LinkCited by: §3.53.
[73]B. Delley (1990).
J. Chem. Phys.92, pp. 508.
Cited by: 1st item.
[74]B. Delley (1995).
J. Comp Chem.17, pp. 1152.
Cited by: §3.5.
[75]K. Diller, F. Klappenberger, F. Allegretti, A. C. Papageorgiou, S. Fischer, D. A. Duncan, R. J. Maurer, J. A. Lloyd, S. C. Oh, K. Reuter, and J. V. Barth (2014)Temperature-dependent templated growth of porphine thin films on the (111) facets of copper and silver.
The Journal of Chemical Physics141 (14), pp. 144703.
External Links: Document,
http://dx.doi.org/10.1063/1.4896605,
LinkCited by: §3.14,
§3.15.
[77]R. M. Dreizler and E. K. U. Gross (1990)Density functional theory.
Springer, Berlin.
Cited by: Introduction.
[78]Duchemin,Ivan and Blase,Xavier (2019)Separable resolution-of-the-identity with all-electron gaussian bases: application to cubic-scaling rpa.
J. Chem. Phys.150 (17), pp. 174120.
External Links: Document,
Link,
https://doi.org/10.1063/1.5090605Cited by: §3.25.
[79]S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton (1998-01)Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study.
Phys. Rev. B57, pp. 1505–1509.
External Links: Document,
LinkCited by: §3.19.1.
[80]B. I. Dunlap, N. Rösch, and S. B. Trickey (2010)Variational fitting methods for electronic structure calculations.
Mol. Phys.108 (21), pp. 3167.
External Links: DocumentCited by: §3.25.
[81]C. Dupont, O. Andreussi, and N. Marzari (2013-12)Self-consistent continuum solvation (SCCS): the case of charged systems.
J. Chem. Phys.139 (21), pp. 214110 (en).
External Links: ISSN 0021-9606, 1089-7690,
DocumentCited by: Table 3.1.
[82]M. Dvorak, D. Golze, and P. Rinke (2019-07)Quantum embedding theory in the screened coulomb interaction: combining configuration interaction with .
Phys. Rev. Materials3, pp. 070801.
External Links: Document,
LinkCited by: §3.28.
[83]M. Dvorak and P. Rinke (2019-03)Dynamical configuration interaction: quantum embedding that combines wave functions and green’s functions.
Phys. Rev. B99, pp. 115134.
External Links: Document,
LinkCited by: §3.28,
§3.28.
[85]S. Ehlert (2024)Simple dft-d3: library first implementation of the d3 dispersion correction.
Journal of Open Source Software9, pp. 7169.
External Links: Document,
LinkCited by: §3.23.
[86]K. Eichkorn, O. Treutler, H. Öhm, M. Häser, and R. Ahlrichs (1995).
Chem. Phys. Lett.240, pp. 283.
Cited by: §3.25,
§3.3.
[87]F. Evers and A. Arnold (2006)Molecular conductance from ab initio calculations: self energies and absorbing boundary conditions.
arXiv:cond-mat/0611401v1.
Cited by: §5.3.2.
[88]E. Fabiano, L. . A. Constantin, and F. D. Sala (2010)Generalized gradient approximation bridging the rapidly and slowly varying density regimes: a pbe-like functional for hybrid interfaces.
Phys. Rev. B82, pp. 113104.
Cited by: 4th item.
[89]J. L. Fattebert and F. Gygi (2002)Density functional theory for efficient ab initio molecular dynamics simulations in solution.
J. Comput. Chem.23 (6), pp. 662–666.
External Links: LinkCited by: §3.18.2.
[90]J. Filser, E. Bainglass, K. Reuter, and O. Andreussi (2025)Coupling all-electron full-potential density functional theory with grid-based continuum embeddings.
arXiv:2507.17672.
External Links: 2507.17672,
LinkCited by: §3.18.4,
§3.18.4,
§3.18,
§3.18.4.
[91]J. Filser, K. Reuter, and H. Oberhofer (2022)Piecewise multipole-expansion implicit solvation for arbitrarily shaped molecular solutes.
Journal of Chemical Theory and Computation18 (1), pp. 461–478.
External Links: DocumentCited by: 2nd item,
§3.18.1,
§3.18.1,
§3.18.1,
§3.18.1,
§3.18.1,
§3.18,
Table 3.1,
§3.18.1,
§3.18.1.
[92]G. Fisicaro, L. Genovese, O. Andreussi, S. Mandal, N. N. Nair, N. Marzari, and S. Goedecker (2017)Soft-sphere continuum solvation in electronic-structure calculations.
Journal of Chemical Theory and Computation13 (8), pp. 3829–3845.
External Links: Document,
Link,
https://doi.org/10.1021/acs.jctc.7b00375Cited by: §3.18.4,
§3.18.
[93]C. Flamant, K. Kowalski, J. Brabec, and J. Pittner (2019)Imaginary-time time-dependent density functional theory and its application for robust convergence of electronic states.
J. Chem. Theory Comput.15 (11), pp. 6036–6045.
External Links: DocumentCited by: §3.30.
[94]D. Frenkel and B. Smit (2002)Understanding Molecular Simulation: From Algorithms to Applications.
second edition, Academic Press.
Cited by: §3.12.
[95]C. Freysoldt, P. Eggert, P. Rinke, A. Schindlmayr, R. W. Godby, and M. Scheffler (2007-01-01)Dielectric anisotropy in the GW space–time method.
176 (1), pp. 1–13.
External Links: ISSN 0010-4655,
Document,
LinkCited by: 1st item,
2nd item,
§3.27.
[96]C. Freysoldt, J. Neugebauer, and C. G. V. de Walle (2009)Fully ab initio Finite-Size corrections for Charged-Defect supercell calculations.
Phys. Rev. Lett.102, pp. 016402.
Cited by: §4.11.
[97]G. Fricke, C. Bernhardt, K. Heilig, L.A. Schaller, L. Schellenberg, E.B. Shera, and C.W. Dejager (1995)Nuclear ground state charge radii from electromagnetic interactions.
Atomic Data and Nuclear Data Tables60 (2), pp. 177–285.
External Links: ISSN 0092-640X,
Document,
LinkCited by: §3.53.
[98]C.-L. Fu and K.-M. Ho (1983).
Phys. Rev. B28, pp. 5480.
Cited by: 1st item.
[99]L. Fu, C. L. Kane, and E. J. Mele (2007-03)Topological insulators in three dimensions.
Phys. Rev. Lett.98, pp. 106803.
External Links: Document,
LinkCited by: §3.39,
§3.39.
[100]L. Fu and C. L. Kane (2007-07)Topological insulators with inversion symmetry.
Phys. Rev. B76, pp. 045302.
External Links: Document,
LinkCited by: §3.39.
[101]M. Fuchs and M. Scheffler (1999)Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory.
Computer Physics Communications119 (1), pp. 67–98.
External Links: ISSN 0010-4655,
DocumentCited by: §3.17,
§3.17,
§3.17,
§3.4,
§3.17.
[102]L. Gallandi and T. Körzdörfer (2015)Journal of Chemical Theory and Computation11, pp. 5391–5400.
Cited by: 2nd item.
[103]Y. Garniron, T. Applencourt, K. Gasperich, A. Benali, A. Ferte, J. Paquier, B. Pradines, R. Assaraf, P. Reinhardt, J. Toulouse, P. Barbaresco, N. Renon, G. David, J. Malrieu, M. Veril, M. Caffarel, P. Loos, E. Giner, and A. Scemama (2019-03)Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs.
Journal of Chemical Theory and Computation15 (6), pp. 3591–3609.
External Links: Document,
Link,
https://pubs.acs.org/doi/10.1021/acs.jctc.9b00176Cited by: §E.5.
[104]M.J. Gillan (1989).
J. Phys.:Condens. Matter1, pp. 689.
Cited by: §3.9.
[105]F. Giustino (2017-02)Electron-phonon interactions from first principles.
89 (1), pp. 015003.
External Links: DocumentCited by: §3.40.
[106]S. Goedecker and K. Maschke (1992)Transferability of pseudopotentials.
Physical Review A45, pp. 88–93.
Cited by: §3.4.
[107]D. Golze, M. Dvorak, and P. Rinke (2019-12)The compendium: a practical guide to theoretical photoemission spectroscopy.
Front. Chem.7, pp. 377.
External Links: DocumentCited by: §3.25,
§3.3.
[108]D. Golze, L. Keller, and P. Rinke (2020)Accurate Absolute and Relative Core-Level Binding Energies from .
J. Phys. Chem. Lett.11 (5), pp. 1840–1847.
External Links: Document,
https://doi.org/10.1021/acs.jpclett.9b03423,
LinkCited by: §3.25,
§3.25.
[109]D. Golze, J. Wilhelm, M. J. van Setten, and P. Rinke (2018)Core-Level Binding Energies from : An Efficient Full-Frequency Approach within a Localized Basis.
J. Chem. Theory Comput.14 (9), pp. 4856–4869.
External Links: Document,
Link,
https://doi.org/10.1021/acs.jctc.8b00458Cited by: item 4,
§3.25,
§3.25,
§3.25.
[110]D. Golze (2020)Dataset in NOMAD repository: example from “CORE65 benchmark set".
Note: https://dx.doi.org/10.17172/NOMAD/2020.02.14-1Cited by: §3.25.
[111]A. Gómez Pueyo, M. A. L. Marques, A. Rubio, and A. Castro (2018)Propagators for the Time-Dependent Kohn-Sham Equations: Multistep, Runge-Kutta, Exponential Runge-Kutta, and Commutator Free Magnus Methods.
Journal of Chemical Theory and Computation14 (6), pp. 3040–3052.
External Links: DocumentCited by: §3.30.
[112]P. Gori-Giorgi, G. Vignale, and M. Seidl (2009)Electronic zero-point oscillations in the strong-interaction limit of density functional theory.
J. Chem. Theory Comput.5 (4), pp. 743–753.
External Links: DocumentCited by: §3.35.
[113]B. Grabowski, L. Ismer, T. Hickel, and J. Neugebauer (2009)Phys. Rev. B79, pp. 134106.
Cited by: §3.13.
[114]D. Gresch, G. Autès, O. V. Yazyev, M. Troyer, D. Vanderbilt, B. A. Bernevig, and A. A. Soluyanov (2017-02)Z2Pack: numerical implementation of hybrid wannier centers for identifying topological materials.
Phys. Rev. B95, pp. 075146.
External Links: Document,
LinkCited by: §3.39.
[115]S. Grimme (2003).
J. Chem. Phys.20, pp. 9095.
Cited by: 1st item,
§3.3.
[116]S. Grimme, J. Antony, S. Ehrlich, and H. Krieg (2010-04)A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.
The Journal of Chemical Physics132 (15), pp. 154104.
External Links: ISSN 0021-9606,
Document,
https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.3382344/15684000/154104_1_online.pdf,
LinkCited by: §3.23.
[117]S. Grimme, S. Ehrlich, and L. Goerigk (2011)Effect of the damping function in dispersion corrected density functional theory.
Journal of Computational Chemistry32 (7), pp. 1456–1465.
External Links: Document,
https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.21759,
LinkCited by: §3.23,
§3.23.
[118]A. Grüneis, M. Marsman, J. Harl, L. Schimka, and G. Kresse (2009)Making the random phase approximation to electronic correlation accurate.
J. Chem. Phys.131, pp. 154115.
Cited by: §3.3.
[119]P. Guetlein, L. Lang, K. Reuter, J. Blumberger, and H. Oberhofer (2019)Toward first-principles-level polarization energies in force fields: a gaussian basis for the atom-condensed kohn–sham method.
The Journal of Chemical Theory and Computation15, pp. 4516–4525.
External Links: DocumentCited by: §3.52.
[120]A. Gulans, M. Puska, and R. Nieminen (2009)Linear-scaling self-consistent implementation of the van der waals density functional.
Phys. Rev. B79, pp. 201105(R).
External Links: DocumentCited by: §3.24.2.
[121]O. Gunnarsson and B. I. Lundqvist (1976-05)Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism.
Phys. Rev. B13 (10), pp. 4274–4298.
External Links: DocumentCited by: §3.15.
[122]G. M. K. W. J. H. Jonsson (1998)Nudged elastic band method for finding minimum energy paths of transitions.
World Scientific.
Cited by: §4.8.
[123]A. J. S. Hamilton (2000)Uncorrelated modes of the non-linear power spectrum.
Mon. Not. R. Astron. Soc.312 (2), pp. 257–284.
External Links: DocumentCited by: §3.25.
[124]A. J. S. Hamilton (2000)FFTLog.
External Links: LinkCited by: §3.25.
[125]B. Hammer, L.B. Hansen, and J.K. Nørskov (1999).
Phys. Rev. B59, pp. 7413.
Cited by: 6th item.
[126]M. J. Han, T. Ozaki, and J. Yu (2006-01)O(N) LDA+U electronic structure calculation method based on the nonorthogonal pseudoatomic orbital basis.
Phys. Rev. B73, pp. 045110.
External Links: Document,
LinkCited by: §3.19.1.
[127]M. J. Han, T. Ozaki, and J. Yu (2006-01)O(N) LDA+U electronic structure calculation method based on the nonorthogonal pseudoatomic orbital basis.
Physical Review B73 (4), pp. 045110.
External Links: Link,
DocumentCited by: §3.3.
[128]V. Havu, V. Blum, P. Havu, and M. Scheffler (2009)Efficient o(n) integration for all-electron electronic structure calculation using numeric basis functions.
J. Comput. Phys.228, pp. 8367.
Cited by: §G.1.1,
1st item,
4th item,
5th item,
§3.5,
§3.5,
§3.5,
§3.5,
§3.5,
§3.54.
[129]M. Headgordon and J. C. Tully (1995)Molecular dynamics with electronic frictions.
103 (23), pp. 10137–10145.
External Links: DocumentCited by: §3.40,
§3.40,
§3.40,
§3.40.
[131]L. Hedin (1999)On correlation effects in electron spectroscopies and the approximation.
J. Phys.: Condens. Matter11, pp. R489.
Cited by: §3.25.
[132]J. Hekele and P. Kratzer (2020)Real-time time-dependent density functional theory within FHI-aims.
arXiv:2008.08845.
External Links: 2008.08845,
LinkCited by: §3.30.
[133]J. Hekele, Y. Yao, Y. Kanai, V. Blum, and P. Kratzer (2021)All-electron real-time and imaginary-time time-dependent density functional theory within a numeric atom-centered basis function framework.
The Journal of Chemical Physics155 (15), pp. 154801.
External Links: Document,
LinkCited by: §3.30,
§3.30.
[134]G. Henkelman, B. P. Uberuagga, and H. Jonsson (2000)A climbing image nudged elastic band method for finding saddle points and minimum energy paths.
J. Chem. Phys.113, pp. 9901.
Cited by: §4.8.3.
[135]G. Henkelman and H. Jonsson (2000)Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points.
Journal of Chemical Physics113 (22), pp. 9978–9985.
External Links: Document,
LinkCited by: §4.8.
[136]J. M. Herbert and M. Head-Gordon (2005)Accelerated, energy-conserving Born-Oppenheimer molecular dynamics via fock matrix extrapolation.
Phys. Chem. Chem. Phys.7, pp. 3269–3275.
External Links: DocumentCited by: §3.12.
[137]J. Hermann and A. Tkatchenko (2020)Density Functional Model for van der Waals Interactions: Unifying Many-Body Atomic Approaches with Nonlocal Functionals.
Physical Review Letters124, pp. 146401.
External Links: DocumentCited by: §3.21.
[139]J. Heyd, G. E. Scuseria, and M. Ernzerhof (2003).
J. Chem. Phys.118, pp. 8207.
Cited by: 3rd item,
4th item.
[140]J. Heyd, G. E. Scuseria, and M. Ernzerhof (2006).
J. Chem. Phys.124, pp. 219906.
Cited by: 3rd item.
[141]D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. Hart, and S. Curtarolo (2018)The AFLOW Library of Crystallographic Prototypes: Part 2.
ArXiv e-prints.
External Links: 1806.07864Cited by: §3.11.
[142]N. J. Higham (2005)The scaling and squaring method for the matrix exponential revisited.
SIAM Journal on Matrix Analysis and Applications26 (4), pp. 1179–1193.
External Links: DocumentCited by: §3.30.
[143]B. Himmetoglu, A. Floris, S. de Gironcoli, and M. Cococcioni (2014)"Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems".
Int. J. Quantum Chem.114 (1), pp. 14–49.
External Links: Document,
ISSN 1097-461XCited by: §3.19.
[145]P. Hohenberg and W. Kohn (1964).
Phys. Rev. B136, pp. 864.
Cited by: Introduction.
[146]H. Hu, Z. Lu, and W. yang yang yang yang (2007)Fitting molecular electrostatic potentials from quantum mechanical calculations.
J. Chem. Theory Comput.3, pp. 1004–1013.
Cited by: §3.44.
[147]J. Hubbard (1963)Electron Correlations in Narrow Energy Bands.
Proc. R. Soc. A276 (1365), pp. 238–257.
External Links: DocumentCited by: §3.19.
[148]W. P. Huhn and V. Blum (2017)One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory.
Phys. Rev. Materials1, pp. 033803.
External Links: DocumentCited by: §3.2,
3rd item,
1st item,
§3.8,
§3.8,
§3.8,
§4.2,
§3.8.
[149]K. Hui and J. Chai (2016)SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters.
J. Chem. Phys.144, pp. 044114.
Cited by: 4th item.
[150]F. Hummel, T. Tsatsoulis, and A. Grüneis (2017)Low rank factorization of the coulomb integrals for periodic coupled cluster theory.
The Journal of chemical physics146 (12), pp. 124105.
Cited by: §3.33.
[151]A. C. Ihrig, J. Wieferink, I. Y. Zhang, M. Ropo, X. Ren, P. Rinke, M. Scheffler, and V. Blum (2015)Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory.
New Journal of Physics17 (9), pp. 093020.
External Links: LinkCited by: 3rd item,
§3.11,
item 2,
6th item,
2nd item,
3rd item,
§3.25,
§3.25,
§3.25,
1st item,
§3.26.
[152]H. Ishida, Y. Nagai, and A. Kidera (1998).
Chem. Phys. Lett.282 (2), pp. 115.
Cited by: §3.12.
[153]A. Itoh and H. Matsunami (1997)Single crystal growth of sic and electronic devices.
Critical Reviews in Solid State and Materials Sciences22 (2), pp. 111–197.
External Links: DocumentCited by: §4.3.
[154]M. K. Jana, R. Song, H. Liu, D. Rajkhanal, S. M. Janke, C. Liu, R. Zhao, Z. V. Vardeny, V. Blum, and D. B. Mitzi (2020)Organic-to-inorganic structural chirality transfer in a 2d hybrid perovskite: impact on rashba-dresselhaus spin-orbit coupling.
Nature Communications11 (1), pp. 4699.
External Links: DocumentCited by: §3.8.
[155]S.M. Janke, R.J. Maurer, and A.J. LogsdailFHI-aims benchmark for beef-vdw, vdw-df2 and mbeefvdw.
Note: https://wrap.warwick.ac.uk/179606/Cited by: 10th item.
[156]C. Jarzynski (1997)Nonequilibrium equality for free energy differences.
Phys. Rev. Lett78, pp. 2690.
Cited by: §4.9.
[157]S. R. Jensen, S. Saha, J. A. Flores-Livas, W. Huhn, V. Blum, S. Goedecker, and L. Frediani (2017)The elephant in the room of density functional theory calculations.
The Journal of Physical Chemistry Letters8 (7), pp. 1449–1457.
Note: PMID: 28291362External Links: Document,
Link,
http://dx.doi.org/10.1021/acs.jpclett.7b00255Cited by: §3.4,
§3.4,
§3.4.
[158]W. Jia, D. An, L. Wang, and L. Lin (2018)Fast Real-time Time-dependent Density Functional Theory Calculations with the Parallel Transport Gauge.
External Links: 1805.10575Cited by: 7th item.
[159]JmolAn open-source java viewer for chemical structures in 3D..
Note: http://www.jmol.org/Cited by: §4.5,
§4.5.
[160]E. R. Johnson (2017)The exchange-hole dipole moment dispersion model.
In Non-covalent Interactions in Quantum Chemistry and Physics, A. Otero-de-la-Roza and G. A. DiLabio (Eds.),
pp. 169–194.
Cited by: §3.22.
[161]J. Junquera, O. Paz, D. Sanchez-Portal, and E. Artacho (2001).
Phys. Rev. B64, pp. 235111.
Cited by: 2nd item.
[162]C. L. Kane and E. J. Mele (2005-09) Topological order and the quantum spin hall effect.
Phys. Rev. Lett.95, pp. 146802.
External Links: Document,
LinkCited by: §3.39,
§3.39.
[163]Keller,Levi, Blum,Volker, Rinke,Patrick, and Golze,Dorothea (2020)Relativistic correction scheme for core-level binding energies from gw.
The Journal of Chemical Physics153 (11), pp. 114110.
External Links: DocumentCited by: §3.25.
[165]R. D. King-Smith and D. Vanderbilt (1993-01)Theory of polarization of crystalline solids.
Phys. Rev. B47, pp. 1651–1654.
External Links: Document,
LinkCited by: §3.39.
[166]A. Klamt and G. Schüürmann (1993-01)COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient.
J. Chem. Soc., Perkin Trans. 2 (5), pp. 799–805 (en).
External Links: ISSN 1364-5471,
DocumentCited by: §3.18.
[167]A. Klamt and G. Schüürmann (1993)COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient.
Journal of the Chemical Society, Perkin Transactions 2 (5), pp. 799–805.
Cited by: §3.18.3.
[168]B. P. Klein, S. J. Hall, and R. J. Maurer (2021-01)The nuts and bolts of core-hole constrained ab-initio simulation for k-shell x-ray photoemission and adsorption spectra.
J. Phys.: Condens. Matter33 (15), pp. 154005.
External Links: DocumentCited by: §3.15.
[169]L. Kleinman and D. M. Bylander (1982-05)Efficacious form for model pseudopotentials.
Phys. Rev. Lett.48, pp. 1425–1428.
External Links: DocumentCited by: §3.17.
[170]F. Knoop, M. Scheffler, C. Carbogno, et al. (2020)FHI-vibes: _ab initio_ vibrational simulations.
Journal of Open Source Software5 (56), pp. 2671.
Cited by: §4.6.4.
[171]F. Knuth, C. Carbogno, V. Atalla, V. Blum, and M. Scheffler (2015)All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals.
Computer Physics Communications190, pp. 33–50.
External Links: Document,
LinkCited by: §3.11,
§3.26.
[172]W. Kohn and L.J. Sham (1965).
Phys. Rev.140, pp. A1133.
Cited by: Introduction.
[173]M. Kohout and A. Savin (1996).
Int. J. Quantum Chem.60, pp. 875.
Cited by: 9th item.
[174]S. Kokott, V. Blum, and M. Scheffler (2025-06)Efficient computation of the long-range exact exchange using an extended screening function.
The Journal of Chemical Physics162 (22), pp. 224103.
External Links: ISSN 0021-9606,
Document,
Link,
https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0262451/20549102/224103_1_5.0262451.pdfCited by: 4th item,
6th item,
§3.3.
[175]J. Kolafa (1996)Numerical integration of equations of motion with a Self-Consistent field given by an implicit equation.
Mol. Simul.18, pp. 193.
External Links: DocumentCited by: §3.12.
[176]G. Kresse and J. Furthmüller (1996)Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set.
Comp. Mat. Sci.6, pp. 15–50.
Cited by: §3.9.
[177]J. B. Krieger, Y. Li, and G. J. Iafrate (1990)Phys. Lett. A146, pp. 256.
Cited by: §3.4,
§3.4.
[178]J. B. Krieger, Y. Li, and G. J. Iafrate (1992)Int. J. Quantum. Chem.41, pp. 489.
Cited by: §3.4,
§3.4.
[179]J. B. Krieger, Y. Li, and G. J. Iafrate (1992)Phys. Rev. A45, pp. 101.
Cited by: §3.4,
§3.4.
[180]A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria (2006).
J. Chem. Phys.125, pp. 224106.
Cited by: 3rd item,
4th item.
[181]T. D. Kühne, M. Krack, F. R. Mohamed, and M. Parrinello (2007)Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics.
Phys. Rev. Lett.98, pp. 066401.
External Links: DocumentCited by: §3.12.
[182]S. Kumar, J. M. Rosenberg, D. Bouzida, R. H. Swendsen, and P. A. Kollman (1995)Multidimensional free-energy calculations using the weighted histogram analysis method.
J. Comput. Chem.16, pp. 1339.
Cited by: §4.9.
[183]T. Kunert and R. Schmidt (2003)Non-adiabatic Quantum Molecular Dynamics: General Formalism and case Study H2+ in Strong Laser Fields.
The European Physical Journal D, pp. 15–24.
External Links: DocumentCited by: §3.30.
[184]R. Laasner, I. Mandzhieva, W. P. Huhn, J. Colell, V. W. Yu, W. S. Warren, T. Theis, and V. Blum (2024)Molecular nmr shieldings, j-couplings, and magnetizabilities from numeric atom-centered orbital based density-functional calculations.
Electronic Structure6 (2), pp. 027002.
External Links: Document,
LinkCited by: 1st item,
§3.46.
[185]A. Laio and M. Parrinello (2002)Escaping free energy minima.
Proc. Natl. Acad. Sci.20, pp. 12562.
Cited by: §4.9.
[186]A. H. Larsen, J. J. Mortensen, J. Blomqvist, I. E. Castelli, R. Christensen, M. Dułak, J. Friis, M. N. Groves, B. Hammer, C. Hargus, et al. (2017)The atomic simulation environment—a python library for working with atoms.
Journal of Physics: Condensed Matter29 (27), pp. 273002.
Cited by: §4.6.4.
[187]V.I. Lebedev and D.N. Laikov (1999).
Doklady Mathematics59, pp. 477.
Cited by: §3.5.
[190]C.L. Lee, W. Yang, and R.G. Parr (1988).
Phys. Rev. B37, pp. 785.
Cited by: 2nd item.
[191]K. Lee, E.D. Murray, L. Kong, B.I. Lundqvist, and D.C. Langreth (2010).
Phys. Rev. B82, pp. 081101.
Cited by: 10th item.
[192]S. J. R. Lee, M. Welborn, F. R. Manby, and T. F. Miller (2019-05-21)Projection-based wavefunction-in-DFT embedding.
52 (5), pp. 1359–1368.
External Links: ISSN 0001-4842,
Link,
DocumentCited by: §3.50.
[193]S. Lehtola and H. Jónsson (2013-12-10)Unitary optimization of localized molecular orbitals.
9 (12), pp. 5365–5372.
External Links: ISSN 1549-9618,
Link,
DocumentCited by: §3.50.
[194]S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques (2018)Recent developments in libxc—a comprehensive library of functionals for density functional theory.
SoftwareX7, pp. 1–5.
Cited by: §3.29,
1st item,
§3.3.
[195]K. Lejaeghere, G. Bihlmayer, T. Björkman, P. Blaha, S. Blügel, V. Blum, D. Caliste, I. E. Castelli, S. J. Clark, A. Dal Corso, S. de Gironcoli, T. Deutsch, J. K. Dewhurst, I. Di Marco, C. Draxl, M. Dułak, O. Eriksson, J. A. Flores-Livas, K. F. Garrity, L. Genovese, P. Giannozzi, M. Giantomassi, S. Goedecker, X. Gonze, O. Grånäs, E. K. U. Gross, A. Gulans, F. Gygi, D. R. Hamann, P. J. Hasnip, N. A. W. Holzwarth, D. Iuşan, D. B. Jochym, F. Jollet, D. Jones, G. Kresse, K. Koepernik, E. Küçükbenli, Y. O. Kvashnin, I. L. M. Locht, S. Lubeck, M. Marsman, N. Marzari, U. Nitzsche, L. Nordström, T. Ozaki, L. Paulatto, C. J. Pickard, W. Poelmans, M. I. J. Probert, K. Refson, M. Richter, G. Rignanese, S. Saha, M. Scheffler, M. Schlipf, K. Schwarz, S. Sharma, F. Tavazza, P. Thunström, A. Tkatchenko, M. Torrent, D. Vanderbilt, M. J. van Setten, V. Van Speybroeck, J. M. Wills, J. R. Yates, G. Zhang, and S. Cottenier (2016)Reproducibility in density functional theory calculations of solids.
Science351 (6280).
External Links: Document,
ISSN 0036-8075,
Link,
http://science.sciencemag.org/content/351/6280/aad3000.full.pdfCited by: §3.4,
§3.8,
§4.2,
Introduction.
[196]C. Lessig, T. de Witt, and E. Fiume (2012-01)Efficient and accurate rotation of finite spherical harmonics expansions.
J. Comput. Phys.231 (2), pp. 243–250.
External Links: Document,
ISSN 0021-9991,
LinkCited by: §4.7.5.
[197]S. V. Levchenko, X. Ren, J. Wieferink, R. Johanni, P. Rinke, V. Blum, and M. Scheffler (2015)Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework.
Computer Physics Communications192, pp. 60 – 69.
External Links: Document,
LinkCited by: item 3,
2nd item,
§3.26,
§3.26.
[198]Y. Lin, G. Li, S. Mao, and J. Chai (2013)Long-range corrected hybrid density functionals with improved dispersion corrections.
Journal of Chemical Theory and Computation9 (1), pp. 263–272.
External Links: Document,
https://doi.org/10.1021/ct300715s,
LinkCited by: 1st item,
4th item.
[199]R. Lindh, A. Bernhardsson, G. Karlström, and P. Malmqvist (1995)On the use of a Hessian model function in molecular geometry optimizations.
Chem. Phys. Lett.241, pp. 423–428.
External Links: DocumentCited by: §3.11,
§3.11,
§3.11,
§3.11,
§4.1.
[200]Y. Litman, F. P. Bonafé, A. Akkoush, H. Appel, and M. Rossi (2023)First-principles simulations of tip enhanced raman scattering reveal active role of substrate on high-resolution images.
The Journal of Physical Chemistry Letters14 (30), pp. 6850–6859.
External Links: LinkCited by: §3.16.1.
[201]C. Liu, J. Kloppenburg, Y. Yao, X. Ren, H. Appel, Y. Kanai, and V. Blum (2020-01)All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals.
The Journal of Chemical Physics152 (4), pp. 044105.
External Links: ISSN 0021-9606,
Document,
LinkCited by: 3rd item,
§3.29,
§3.29.
[202]S. Liu, J. Xu, and Y. Kanai (2025)Constrained nuclear–electronic orbital method for periodic density functional theory: Application to H2 chemisorption on Si(001) surfaces.
The Journal of Chemical Physics163 (8), pp. 084110.
External Links: ISSN 0021-9606,
Link,
DocumentCited by: §3.31,
§3.31.
[203]S. Lizzit, A. Baraldi, A. Groso, K. Reuter, M. V. Ganduglia-Pirovano, C. Stampfl, M. Scheffler, M. Stichler, C. Keller, W. Wurth, and D. Menzel (2001)Phys. Rev. B63, pp. 205419.
Cited by: §3.14,
§3.15.
[204]M. Lorke, P. Deák, and T. Frauenheim (2020-12)Koopmans-compliant screened exchange potential with correct asymptotic behavior for semiconductors.
Phys. Rev. B102, pp. 235168.
External Links: Document,
LinkCited by: §3.26,
12nd item.
[205]S. G. Louie, S. Froyen, and M. L. Cohen (1982-08)Nonlinear ionic pseudopotentials in spin-density-functional calculations.
Phys. Rev. B26, pp. 1738–1742.
External Links: Document,
LinkCited by: §3.17.
[206]G. Makov and M. C. Payne (1995).
Phys. Rev. B51, pp. 4014.
Cited by: §4.11.
[207]F. D. Malone, A. Mahajan, J. S. Spencer, and J. Lee (2023)Ipie: a python-based auxiliary-field quantum monte carlo program with flexibility and efficiency on cpus and gpus.
Journal of Chemical Theory and Computation19 (1), pp. 109–121.
Note: PMID: 36503227External Links: Document,
Link,
https://doi.org/10.1021/acs.jctc.2c00934Cited by: §E.5.
[208]M. Manninen, R. Nieminen, and P. Hautojärvi (1975).
Phys. Rev. B12, pp. 4012.
Cited by: §3.10.
[209]M. Mantina, A. C. Chamberlin, R. Valero, C. J. Cramer, and D. G. Truhlar (2009)Consistent van der waals radii for the whole main group.
J. Phys. Chem. A113, pp. 5806–5812.
Cited by: §3.44.
[210]A. V. Marenich, C. J. Cramer, and D. G. Truhlar (2009)Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.
J. Phys. Chem. B113 (18), pp. 6378–6396.
External Links: DocumentCited by: §3.18.
[211]A. V. Marenich, C. J. Cramer, and D. G. Truhlar (2013)Generalized born solvation model sm12.
J. Chem. Theory Comput.9 (1), pp. 609–620.
External Links: DocumentCited by: §3.18.
[212]M. Marques, N. Maitra, F. Nogueira, E. Gross, and A. Rubio (2012-01)Fundamentals of Time-Dependent Density Functional Theory.
Vol. 837.
External Links: DocumentCited by: §3.30.
[213]N. Marzari, D. Vanderbilt, A. De Vita, and M. C. Payne (1999-04)Thermal contraction and disordering of the al(110) surface.
Phys. Rev. Lett.82, pp. 3296–3299.
External Links: Document,
LinkCited by: 6th item.
[214]R. J. Maurer, M. Askerka, V. S. Batista, and J. C. Tully (2016)Ab initio tensorial electronic friction for molecules on metal surfaces: Nonadiabatic vibrational relaxation.
94 (11), pp. 15–15.
External Links: DocumentCited by: §3.40,
§3.40,
§3.40,
§3.40,
§3.40.
[215]I. Mayer (1984-07)Bond order and valence: relations to mulliken’s population analysis.
Int. J. Quantum Chem.26 (1), pp. 151–154.
External Links: Document,
ISSN 1097-461XCited by: §3.45.3.
[216]I. Mayer (2003)Simple theorems, proofs, and derivations in quantum chemistry.
Springer US.
External Links: Document,
ISBN 9781475765199,
ISSN 1568-217XCited by: §3.45.3.
[217]M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. Hart, and S. Curtarolo (2017)The aflow library of crystallographic prototypes: part 1.
Computational Materials Science136, pp. S1 – S828.
External Links: ISSN 0927-0256,
Document,
LinkCited by: §3.11.
[218]B. Mennucci, J. Tomasi, R. Cammi, J. R. Cheeseman, M. J. Frisch, F. J. Devlin, S. Gabriel, and P. J. Stephens (2002)Polarizable continuum model (pcm) calculations of solvent effects on optical rotations of chiral molecules.
J. Phys. Chem. A106 (25), pp. 6102–6113.
Cited by: §3.18.
[220]M. Methfessel and A. T. Paxton (1989).
Phys. Rev. B40, pp. 3616.
Cited by: 2nd item.
[221]E. Moerman, F. Hummel, A. Grüneis, A. Irmler, and M. Scheffler (2022)Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions.
Journal of Open Source Software7 (74), pp. 4040.
External Links: LinkCited by: §3.33.
[222]F. A. Momany (1978)Determination of partial atomic charges from ab initio molecular electrostatic potentials. application to formamide, methanol, and formic acid.
J. Chem. Phys.82, pp. 592–601.
Cited by: §3.44.
[223]H.J. Monkhorst and J.D. Pack (1976).
Phys. Rev. B13, pp. 5188.
Cited by: §3.4,
Figure 4.4,
2nd item.
[224]W. S. Morgan, J. E. Christensen, P. K. Hamilton, J. J. Jorgensen, B. J. Campbell, G. L.W. Hart, and R. W. Forcade (2020)Generalized regular k-point grid generation on the fly.
Computational Materials Science173, pp. 109340.
External Links: ISSN 0927-0256,
Document,
LinkCited by: §3.4.
[225]R.S. Mulliken (1955).
J. Chem. Phys.23, pp. 1833.
Cited by: §3.44,
§3.52.
[226]D. Nabok, P. Puschnig, and C. Ambrosch-Draxl (2008).
Phys. Rev. B77, pp. 245316.
Cited by: §3.24.1.
[227]A. Najibi and L. Goerigk (2018)The nonlocal kernel in van der waals density functionals as an additive correction: an extensive analysis with special emphasis on the b97m-v and b97m-v approaches.
Journal of Chemical Theory and Computation14 (11), pp. 5725–5738.
External Links: Document,
https://doi.org/10.1021/acs.jctc.8b00842,
LinkCited by: 2nd item,
5th item.
[228]F. Nattino, C. Díaz, B. Jackson, and G. Kroes (2012)Phys. Rev. Lett.108 (23), pp. 236104.
Cited by: 8th item.
[229]R. Nieminen (1977).
J. Phys. F7, pp. 375.
Cited by: §3.10.
[230]A. M. N. Niklasson, C. J. Tymczak, and M. Challacombe (2006)Time-Reversible Born-Oppenheimer molecular dynamics.
Phys. Rev. Lett.97, pp. 123001.
External Links: DocumentCited by: §3.12.
[231]J. Nocedal and S. J. Wright (2006)Numerical optimization.
2. edition, Springer.
External Links: ISBN 0-387-30303-0Cited by: 1st item.
[232]D. Novko, M. Alducin, and J. I. Juaristi (2018)Electron-Mediated Phonon-Phonon Coupling Drives the Vibrational Relaxation of CO on Cu(100).
120 (15), pp. 6–6.
External Links: DocumentCited by: §3.40.
[233]D. Novko, M. Blanco-Rey, J. I. Juaristi, and M. Alducin (2016)Energy loss in gas-surface dynamics: Electron-hole pair and phonon excitation upon adsorbate relaxation.
382, pp. 26–31.
External Links: DocumentCited by: §3.40.
[234]H. Oberhofer and J. Blumberger (2012)Revisiting electronic couplings and incoherent hopping models for electron transport in crystalline c60 at ambient temperatures.
Phys. Chem. Chem. Phys14 (), pp. 13846–13852.
Cited by: §3.48.
[235]A. Ojanperä, Havu,Ville, Lehtovaara,Lauri, and Puska,Martti (2012)Nonadiabatic Ehrenfest Molecular Dynamics within the Projector Augmented-wave Method.
The Journal of Chemical Physics136 (14), pp. 144103.
External Links: DocumentCited by: §3.30.
[236]J. H. A. V. K. Oleg A. Vydrov and G. E. Scuseria (2006).
J. Chem. Phys.125, pp. 074106.
Cited by: 11st item,
4th item.
[237]A. Otero-de-la-Roza and E. R. Johnson (2012)Van der Waals interactions in solids using the exchange-hole dipole moment.
J. Chem. Phys.136, pp. 174109.
External Links: DocumentCited by: §3.22.
[238]T. Otobe, K. Yabana, and J.-I. Iwata (2008)First-principles calculation of the electron dynamics in crystalline SiO2.
J. Phys.: Condens. Matter20 (17), pp. 175205.
External Links: DocumentCited by: §3.30.
[239]R. L. Panadés-Barrueta and D. Golze (2023)Accelerating core-level calculations by combining the contour deformation approach with the analytic continuation of .
Journal of Chemical Theory and Computation19 (16), pp. 5450–5464.
Note: PMID: 37566917External Links: Document,
Link,
https://doi.org/10.1021/acs.jctc.3c00555Cited by: §3.25,
§3.25,
§3.25,
§3.25,
§3.25.
[240]J. P. Perdew, K. Burke, and M. Ernzerhof (1997)Generalized gradient approximation made simple.
Phys. Rev. Lett.77, pp. 3865–3868.
Cited by: 11st item,
3rd item,
10th item,
8th item,
9th item.
[241]J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais (1992)Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation.
Phys. Rev. B46, pp. 6671–6687.
Cited by: 10th item.
[242]J. P. Perdew and Y. Wang (1992)Accurate and simple analytic representation of the electron-gas correlation energy.
Phys. Rev. B45, pp. 13244–13249.
Cited by: 1st item,
10th item.
[243]J. P. Perdew and A. Zunger (1981)Self-interaction correction to density-functional approximations for many-electron systems.
Phys. Rev. B23, pp. 5048–5079.
Cited by: 2nd item.
[244]J.P. Perdew, A. Ruzsinszky, G.I. Csonka, L.A. Constantin, and J. Sun (2009)Workhorse semilocal density functional for condensed matter physics and quantum chemistry.
Phys. Rev. Lett.103, pp. 026403.
Cited by: 3rd item.
[245]J.P. Perdew, A. Ruzsinszky, G.I. Csonka, L.A. Constantin, and J. Sun (2011)Erratum: workhorse semilocal density functional for condensed matter physics and quantum chemistry.
Phys. Rev. Lett.106, pp. 179902(E).
Cited by: 3rd item.
[246]J.P. Perdew, A. Ruzsinszky, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, L.A. Constantin, X. Zhou, and K. Burke (2008).
Phys. Rev. Lett.100, pp. 136406.
Cited by: 5th item,
7th item.
[247]B. Peters, A. Heyden, A. T. Bell, and A. Chakraborty (2004)A growing string method for determining transition states: comparison to the nudged elastic band and string methods.
The Journal of Chemical Physics120 (17), pp. 7877–7886.
External Links: DocumentCited by: §4.8.
[248]A. G. Petukhov, I. I. Mazin, L. Chioncel, and A. I. Lichtenstein (2003-04)Correlated metals and the LDA+U method.
Physical Review B67 (15), pp. 153106.
External Links: DocumentCited by: §3.19.1,
§3.19,
§3.3,
§3.3,
§3.19.1.
[249]R. Peverati and D.G. Truhlar (2011)Improving the accuracy of hybrid meta-gga density functionals by range separation.
J. Phys. Chem. Lett.2 (21), pp. 2810.
Cited by: 6th item.
[250]R. Peverati and D.G. Truhlar (2011)M11-l: a local density functional that provides improved accuracy for electronic structure calculations in chemistry and physics.
J. Phys. Chem. Lett.3, pp. 117.
Cited by: 2nd item.
[251]B. G. Pfrommer, M. Côté, S. G. Louie, and M. L. Cohen (1997)Relaxation of Crystals with the Quasi-Newton Method.
Journal of Computational Physics131 (1), pp. 233–240.
Cited by: 1st item,
§3.11.
[252]J. Pipek and P. G. Mezey (1989-05)A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions.
90 (9), pp. 4916–4926.
External Links: ISSN 0021-9606,
Link,
DocumentCited by: §3.50.
[253]E. Posenitskiy, V. G. Chilkuri, A. Ammar, M. Hapka, K. Pernal, R. Shinde, E. J. Landinez Borda, C. Filippi, K. Nakano, O. Kohulák, S. Sorella, P. de Oliveira Castro, W. Jalby, P. L. Ríos, A. Alavi, and A. Scemama (2023-05)TREXIO: A file format and library for quantum chemistry.
The Journal of Chemical Physics158 (17), pp. 174801.
External Links: ISSN 0021-9606,
Document,
Link,
https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0148161/17355866/174801_1_5.0148161.pdfCited by: §E.5,
§3.52.
[254]P. Pulay (1980)Convergence acceleration of iterative sequences. the case of scf iteration.
Chem. Phys. Lett.73, pp. 393–398.
Cited by: §3.10.
[255]P. Pulay and G. Fogarasi (2004)Fock matrix dynamics.
Chem. Phys. Lett.386, pp. 272–278.
External Links: DocumentCited by: §3.12.
[256]P. Pyykkö (1988).
Chem. Rev.88, pp. 563.
Cited by: §4.2.
[257]X. Ren, P. Rinke, V. Blum, J. Wieferink, A. Tkatchenko, A. Sanfilippo, K. Reuter, and M. Scheffler (2012)Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions.
New J. Phys.14, pp. 053020.
External Links: LinkCited by: item 1,
item 4,
§3.25,
§3.25,
§3.3,
§3.3,
§3.4,
§3.4,
§3.4.
[258]X. Ren, P. Rinke, G. E. Scuseria, and M. SchefflerNote: in preparationCited by: §3.3.
[259]X. Ren, A. Tkatchenko, P. Rinke, and M. Scheffler (2011)Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations.
Phys. Rev. Lett.106, pp. 153003.
Cited by: §3.3.
[260]X. Ren, F. Merz, H. Jiang, Y. Yao, M. Rampp, H. Lederer, V. Blum, and M. Scheffler (2021-01)All-electron periodic implementation with numerical atomic orbital basis functions: algorithm and benchmarks.
Phys. Rev. Materials5, pp. 013807.
External Links: Document,
LinkCited by: 5th item,
§3.27.
[261]N. A. Richter, S. Sicolo, S. V. Levchenko, J. Sauer, and M. Scheffler (2013)Concentration of vacancies at metal-oxide surfaces: case study of mgo(100).
Physical Review Letters111, pp. 045502.
Cited by: §3.2.
[262]S. Ringe, H. Oberhofer, C. Hille, S. Matera, and K. Reuter (2016)Function-space-based solution scheme for the size-modified poisson-boltzmann equation in full-potential dft.
Journal of Chemical Theory and Computation12 (8), pp. 4052–4066.
External Links: LinkCited by: 2nd item,
§3.18.2,
§3.18.2.
[263]S. Ringe, H. Oberhofer, and K. Reuter (2017)Transferable ionic parameters for first-principles poisson-boltzmann solvation calculations: neutral solutes in aqueous monovalent salt solutions.
Journal of Chemical Physics146 (13), pp. 134103.
External Links: LinkCited by: §3.18.2,
§3.18.2.
[264]H. N. Rojas, R. W. Godby, and R. J. Needs (1995).
Phys. Rev. Lett.74, pp. 1827.
Cited by: §3.25.
[265]B. Roux (1995)The calculation of the potential of mean force using computer-simulations.
Comput. Phys. Comm.91, pp. 275.
Cited by: §4.9.
[266]R. S. Rowland and R. Taylor (1996)Intermolecular nonbonded contact distances in organic crystal structures: comparison with distances expected from van der waals radii..
J. Phys. Chem.100, pp. 7384–7391.
Cited by: §3.44.
[267]V. G. Ruiz, W. Liu, and A. Tkatchenko (2016)Density-functional theory with screened van der Waals interactions applied to atomic and molecular adsorbates on close-packed and non-close-packed surfaces.
Physical Review B93, pp. 035118.
External Links: DocumentCited by: 2nd item,
5th item.
[268]C. H. Rycroft (2009)A three-dimensional voronoi cell library in c++.
Chaos19, pp. 041111.
External Links: Document,
LinkCited by: §3.18.1.
[269]A. Savin, B. Silvi, and F. Colonna (1996).
Can. J. Chem.74, pp. 1088.
Cited by: 9th item.
[270]A. Sayvetz (1939).
J. Phys. Chem.7, pp. 383.
Cited by: 2nd item,
§3.11.
[271]A. Scemama, M. Caffarel, E. Oseret, and W. Jalby (2013)QMC=chem: a quantum monte carlo program for large-scale simulations in chemistry at the petascale level and beyond.
In High Performance Computing for Computational Science - VECPAR 2012, M. Daydé, O. Marques, and K. Nakajima (Eds.),
Berlin, Heidelberg, pp. 118–127.
External Links: ISBN 978-3-642-38718-0Cited by: §E.5.
[272]C. Schober, K. Reuter, and H. Oberhofer (2016)A critical analysis of fragment orbital dft schemes for the calculation of electronic coupling values.
J. Chem. Phys.144, pp. 054103.
Cited by: §3.48,
§3.48,
§3.48,
§4.7.5.
[273]G.E. Scuseria and V.N. Staroverov (2005)Progress in the development of exchange-correlation functionals.
In Theory and Applications of Computational Chemistry: The First 40 Years, C.E. Dykstra, G. Frenking, K.S. Kim, and G.E. Scuseria (Eds.),
Note: The parameters for "VWN"-LDA as implemented in the Gaussian code are given in Table 1.Cited by: 4th item,
1st item.
[274]M. Seidl, S. Giarrusso, S. Vuckovic, E. Fabiano, and P. Gori-Giorgi (2018)Communication: strong-interaction limit of an adiabatic connection in hartree-fock theory.
J. Chem. Phys.149 (24), pp. 241101.
External Links: DocumentCited by: §3.35.
[275]M. Seidl, J. P. Perdew, and S. Kurth (2000)Density functionals for the strong-interaction limit.
Phys. Rev. A62 (1), pp. 012502.
External Links: DocumentCited by: §3.35.
[276]M. Seidl, J. P. Perdew, and S. Kurth (2000)Simulation of all-order density-functional perturbation theory, using the second order and the strong-correlation limit.
Phys. Rev. Lett.84 (22), pp. 5070.
External Links: DocumentCited by: §3.35.
[277]K. Senthilkumar, F. C. Grozema, F. M. Bickelhaupt, and L. D. A. Siebbeles (2003)Charge transport in columnar stacked triphenylenes: effects of conformational fluctuations on charge transfer integrals and site energies.
J. Chem. Phys.119 (18), pp. 9809–9817.
Cited by: §3.48.
[278]P. Sherwood, A. H. de Vries de Vries de Vries de Vries, M. F. Guest, G. Schreckenbach, R. A. Catlow, S. A. French, A. A. Sokol, S. T. Bromley, W. Thiel, A. J. Turner, S. Billeter, F. Terstegen, S. Thiel, J. Kendrick, S. C. Rogers, J. Casci, M. Watson, F. King, E. Karlsen, M. Sjøvoll, A. Fahmi, A. Schäfer, and C. Lennartz (2003).
J. Mol. Struct (Theochem)632, pp. 1.
Cited by: §3.16.
[279]E. Sigfridsson and U. Ryde (1998)Atomic charges from the electrostatic potential and moments.
J. Comput. Chem.19 (4).
Cited by: §3.44.
[280]U. C. Singh and P. A. Kollman (1984)An approach to computing electrostatic charges for molecules.
J. Comput. Chem.5, pp. 129–145.
Cited by: §3.44.
[282]S. Śmiga, F. Della Sala, P. Gori-Giorgi, and E. Fabiano (2022)Self-consistent implementation of kohn-sham adiabatic connection models with improved treatment of the strong-interaction limit.
J. Chem. Theory Comput.18 (10), pp. 5936–5947.
External Links: DocumentCited by: §3.35.
[283]A. A. Soluyanov and D. Vanderbilt (2011-06)Computing topological invariants without inversion symmetry.
Phys. Rev. B83, pp. 235401.
External Links: Document,
LinkCited by: §3.39.
[284]P. Spiering and J. Meyer (2018)Testing Electronic Friction Models: Vibrational De-excitation in Scattering of H2 and D2 from Cu(111).
9 (7), pp. 1803–1808.
External Links: Document,
LinkCited by: §3.40.
[285]P. V. Stishenko, T. W. Keal, S. M. Woodley, V. Blum, B. Hourahine, R. J. Maurer, and A. J. Logsdail (2023)Atomic simulation interface (ASI): application programming interface for electronic structure codes.
(85), pp. 5186.
External Links: Document,
ISSN 2475-9066Cited by: §3.51.
[286]R. Strange, F. Manby, and P. Knowles (2001)Automatic code generation in density functional theory.
Comp. Phys. Comm.136, pp. 310–318.
Cited by: 7th item.
[287]R.E. Stratmann, G.E. Scuseria, and M.J. Frisch (1996).
Chem. Phys. Lett.257, pp. 213.
Cited by: 5th item,
7th item.
[288]J. Sun, A. Ruzsinszky, and J. P. Perdew (2015)Strongly constrained and appropriately normed semilocal density functional.
Phys. Rev. Lett.115, pp. 036402.
Cited by: 6th item,
2nd item.
[289]Q. Sun, T. C. Berkelbach, N. S. Blunt, G. H. Booth, S. Guo, Z. Li, J. Liu, J. D. McClain, E. R. Sayfutyarova, S. Sharma, S. Wouters, and G. K. Chan (2018)PySCF: the python-based simulations of chemistry framework.
WIREs Computational Molecular Science8 (1), pp. e1340.
External Links: Document,
Link,
https://wires.onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1340Cited by: §E.5.
[290]C. Tablero (2008)Representations of the occupation number matrix on the LDA/GGA+ U method.
J. Phys. Condens. Matter20 (32), pp. 325205.
External Links: LinkCited by: §3.19.1.
[291]J.D. Talman (2009-02)NumSBT: a subroutine for calculating spherical bessel transforms numerically.
Comput. Phys. Comm.180 (2), pp. 332–338.
External Links: DocumentCited by: §3.25.
[292]J. D. Talman (2003)Numerical methods for multicenter integrals for numerically defined basis functions applied in molecular calculations.
Internat. J. Quant. Chem.93 (2), pp. 72–90.
External Links: DocumentCited by: §3.25.
[293]J.M. Tao, J.P. Perdew, V.N. Staroverov, and G.E. Scuseria (2003)Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids.
Phys. Rev. Lett.91, pp. 146401.
Cited by: 4th item.
[294]A. J. W. Thom, E. J. Sundstrom, and M. Head-Gordon (2009-11-25)LOBA: a localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidation catalyst.
11 (47), pp. 11297–11304.
External Links: ISSN 1463-9084,
Link,
DocumentCited by: §3.50.
[296]A. Tkatchenko, A. Ambrosetti, and R. A. DiStasio Jr (2013)Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem.
J. Chem. Phys.138, pp. 074106.
Cited by: §3.21.
[297]A. Tkatchenko, R. A. DiStasio Jr, R. Car, and M. Scheffler (2012)Accurate and efficient method for many-body van der waals interactions.
Phys. Rev. Lett.108 (23), pp. 236402.
Cited by: §3.21.
[298]A. Togo and I. Tanaka (2015-11)First principles phonon calculations in materials science.
Scr. Mater.108, pp. 1–5.
Cited by: §4.6.4.
[299]G. Torrie and J. Valleau (1977)Nonphysical sampling distributions in monte carlo free energy estimation: umbrella sampling.
J. Comput. Phys.23, pp. 187.
Cited by: §4.9.
[300]J. R. Trail, M. C. Graham, and D. M. Bird (2001)Electronic damping of molecular motion at metal surfaces.
137 (1), pp. 163–173.
External Links: Document,
ISSN 0010-4655,
LinkCited by: §3.40.
[301]L. Triguero, L. G. M. Pettersson, and H. Ågren (1998-09)Calculations of near-edge x-ray-absorption spectra of gas-phase and chemisorbed molecules by means of density-functional and transition-potential theory.
Phys. Rev. B58, pp. 8097–8110.
External Links: Document,
LinkCited by: §3.14,
§3.15,
§3.15.
[302]O. Vahtras, J. Almlöf, and M.W. Feyereisen (1993).
Chem. Phys. Lett.213, pp. 514.
Cited by: §3.25,
§3.3.
[303]E. van Lenthe van Lenthe van Lenthe van Lenthe, E.J. Baerends, and J.G. Snijders (1994).
J. Chem. Phys.101, pp. 9783.
Cited by: 3rd item.
[304]M. J. van Setten, F. Caruso, S. Sharifzadeh, X. Ren, M. Scheffler, F. Liu, J. Lischner, L. Lin, J. R. Deslippe, S. G. Louie, C. Yang, F. Weigend, J. B. Neaton, F. Evers, and P. Rinke (2015)GW100: benchmarking g0w0 for molecular systems.
Journal of Chemical Theory and Computation11 (12), pp. 5665–5687.
Note: PMID: 26642984External Links: DocumentCited by: §3.25,
§3.25.
[305]L. Vočadlo and D. Alfè (2002)Phys. Rev. B65, pp. 214105.
Cited by: §3.13,
§3.13.
[306]U. von Barth and G. Grossmann (1980)Dynamical calculations of x-ray absorption and emission spectra.
Phys. Scr.21 (3), pp. 580–584.
Cited by: §3.15.
[307]U. von Barth (1979-10)Local-density theory of multiplet structure.
Phys. Rev. A20 (4), pp. 1693–1703.
External Links: DocumentCited by: §3.15.
[308]S.H. Vosko, L. Wilk, and M. Nusair (1980).
Can. J. Phys.58, pp. 1200.
Cited by: 3rd item,
1st item.
[309]S. Vuckovic, P. Gori-Giorgi, F. Della Sala, and E. Fabiano (2018)Restoring size consistency of approximate functionals constructed from the adiabatic connection.
J. Phys. Chem. Lett. (11), pp. 3137–3142.
External Links: DocumentCited by: §3.35.
[310]F. Wagner, Th. Laloyaux, and M. Scheffler (1998).
Phys. Rev. B57, pp. 2102.
Cited by: §3.9.
[311]H. F. Walker and P. Ni (2011)Anderson acceleration for fixed-point iterations.
SIAM Journal on Numerical Analysis49 (4).
External Links: DocumentCited by: 3rd item,
§3.30.
[312]E. Weinan, W. Ren, and E. Vanden-Eijnden (2007)Simplified and improved string method for computing the minimum energy paths in barrier-crossing events.
J. Chem. Phys.126, pp. 164103.
External Links: Document,
LinkCited by: §4.8.
[313]J. Wellendorff, K.T. Lundgaard, A. Møgelhøj, V. Petzold, D.D. Landis, J.K. Nørskov, T. Bligaard, and K.W. Jacobsen (2012).
Phys. Rev. B85, pp. 235149.
Cited by: 4th item,
5th item.
[314]M. Wijzenbroek and G. J. Kroes (2014-02)The effect of the exchange-correlation functional on H2 dissociation on Ru(0001).
The Journal of Chemical Physics140 (8), pp. 084702.
External Links: ISSN 0021-9606,
Document,
Link,
https://0-pubs-aip-org.pugwash.lib.warwick.ac.uk/aip/jcp/article-pdf/doi/10.1063/1.4865946/15475061/084702_1_online.pdfCited by: 9th item.
[315]J. Wilhelm, M. Walz, M. Stendel, A. Bagrets, and F. Evers (2013)Ab initio simulations of scanning-tunneling-microscope images with embedding techniques and application to c58-dimers on au(111).
Phys. Chem. Chem. Phys.15, pp. 6684.
Cited by: Chapter 5.
[316]J. Xu, R. Zhou, V. Blum, T. E. Li, S. Hammes-Schiffer, and Y. Kanai (2023)First-principles approach for coupled quantum dynamics of electrons and protons in heterogeneous systems.
Physical Review Letters131 (23), pp. 238002.
Cited by: §3.31,
§3.31.
[317]J. Xu, R. Zhou, Z. Tao, C. Malbon, V. Blum, S. Hammes-Schiffer, and Y. Kanai (2022)Nuclear–electronic orbital approach to quantization of protons in periodic electronic structure calculations.
The Journal of Chemical Physics156 (22).
Cited by: §3.31,
§3.31,
§3.31,
§3.31.
[318]Y. Yang, K. R. Brorsen, T. Culpitt, M. V. Pak, and S. Hammes-Schiffer (2017)Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities.
J. Chem. Phys.147, pp. 114113.
External Links: DocumentCited by: 3rd item.
[319]Y. Yao, D. Golze, P. Rinke, V. Blum, and Y. Kanai (2022)All-electron bse@gw method for k-edge core electron excitation energies.
Journal of Chemical Theory and Computation18 (3), pp. 1569–1583.
External Links: Document,
LinkCited by: 4th item.
[320]E. R. Ylvisaker, W. E. Pickett, and K. Koepernik (2009-01)Anisotropy and magnetism in the LSDA+U method.
Phys. Rev. B79, pp. 035103.
External Links: Document,
LinkCited by: §3.19.
[321]D. M. York and M. Karplus (1999)A smooth solvation potential based on the conductor-like screening model.
The Journal of Physical Chemistry A103 (50), pp. 11060–11079.
Cited by: §3.18.3.
[322]Z. You and J. M. Herbert (2016)Reparameterization of an accurate, few-parameter implicit solvation model for quantum chemistry: composite method for implicit representation of solvent, cmirs v. 1.1.
J. Chem. Theory Comput.12 (9), pp. 4338–4346.
External Links: DocumentCited by: §3.18.
[323]Q. Yu, F. Pavošević, and S. Hammes-Schiffer (2020)Development of nuclear basis sets for multicomponent quantum chemistry methods.
The Journal of Chemical Physics152 (24).
Cited by: §3.31.
[324]R. Yu, X. L. Qi, A. Bernevig, Z. Fang, and X. Dai (2011-08)Equivalent expression of topological invariant for band insulators using the non-abelian berry connection.
Phys. Rev. B84, pp. 075119.
External Links: Document,
LinkCited by: §3.39.
[325]V. W. Yu, J. Moussa, and V. Blum (2021)Accurate frozen core approximation for all-electron density-functional theory.
The Journal of Chemical Physics154 (22), pp. 224107.
External Links: Document,
LinkCited by: §3.9.
[326]I.Y. Zhang, N. Su, A.G. Bremond, C. Adamo, and X. Xu (2012)Doubly hybrid density functional xdh-pbe0 from a parameter-free global hybrid model pbe0.
J. Chem. Phys.136, pp. 174103.
Cited by: 14th item,
2nd item.
[327]I. Y. Zhang, X. Ren, P. Rinke, V. Blum, and M. Scheffler (2013)Numeric atom-centered-orbital basis sets with valence-correlation consistency from h to ar.
New Journal of Physics15, pp. 123033.
Cited by: 1st item,
2nd item,
§2.3.3,
1st item,
§3.3,
§3.4,
§3.4,
§3.4,
§3.5.
[328]Y. Zhang, X. Xu, and W. A. Goddard (2009)Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics.
Proc. Natl. Acad. Sci. USA106, pp. 4963–4968.
Cited by: 1st item.
[329]Y. Zhang and W. Yang (1998).
Phys. Rev. Lett.80, pp. 890.
Cited by: 7th item.
[330]Y. Zhang, X. Xu, and W. A. Goddard (2009)Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics.
Proc. Natl. Acad. Sci. U.S.A.106 (13), pp. 4963–4968.
External Links: DocumentCited by: 13rd item.
[331]Y. Zhao and D.G. Truhlar (2006)A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions.
J. Chem. Phys.125 (19), pp. 194101.
Cited by: 1st item.
[332]Y. Zhao and D.G. Truhlar (2006)Density functional for spectroscopy: no long-range self-interaction error, good performance for rydberg and charge-transfer states, and better performance on average than b3lyp for ground states.
J. Phys. Chem. A110, pp. 13126.
Cited by: 3rd item.
[333]Y. Zhao and D.G. Truhlar (2006)The m06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four m06-class functionals and 12 other functionals.
Theor. Chem. Acc.120, pp. 215.
Cited by: 1st item,
2nd item.
[334]Y. Zhao and D.G. Truhlar (2008)Exploring the limit of accuracy of the global hybrid meta density functional for the main-group thermochemistry, kinetics, and noncovalent interactions.
J. Chem. Theor. Comp.4 (11), pp. 1849.
Cited by: 4th item,
5th item.