FHI-aims 231212 release
CHANGELOG
How to understand
this CHANGELOG (and FHI-aims):
Here, we list a rough overview of recent changes in FHI-aims. A
complete record of is available directly through the FHI-aims GitLab.
Every user is welcome and encouraged to gain access to the FHI-aims
GitLab. The GitLab repository is also the location where bug fixes,
improvements etc. will be made available.
A final general note: Please have a look at the growing Wiki in the
FHI-aims GitLab. You’ll find helpful information about compiling and
running FHI-aims: https://aims-git.rz-berlin.mpg.de/aims/FHIaims/-/wikis/home
Changes since release
version 221103_1
Ab
initio simulations of tip-enhanced Raman spectroscopy
Yair Litman, Alaa Akkoush
- Allows ab initio simulations of polarizability tensors including a
numerical inhomogeneous local hartree potential originally calculated by
TDDFT responses from metallic tip-like structures
- Repository with a how-to example, input files including the local
hartree potentials for selected geometries, and a script to create
tip-enhanced Raman images with this implementation in FHI-aims can be
found in https://github.com/sabia-group/TERS_Tutorial
Minimal + s basis
implementation
Elisabeth Keller
- minimal+s basis set: cost-efficient, near-minimal basis set with
correction for basis set incompleteness error (currently parametrized
for PBE).
- Purpose: overcomes runtime limitations and memory issues for fast
(pre-)relaxation, MD, large-scale geometry optimizations.
- Where to find:
species_defaults/defaults_2020/minimal+s/
- Usage: Copy-paste the minimal+s species files into control.in. The
corrections are automatically invoked by using the minimal+s species
files.
GreenX Library
Francisco Delesma
- Green-X is a collection of libraries for low-scaling RPA and GW
methods.
- We use minimax grids implemented in GreenX for canonical RPA, RPA
gradients, and GW calculations.
- The minimax grids are available for periodic and non-periodic
computations.
Optimization of periodic GW
Florian Merz, Min-Ye Zhang
- Reduced time consumption for self-energy by limiting QPE calculation
to energy states near Fermi level.
- Reduced memory consumption for reciprocal lvl triples, along with
detailed memory report in run and a final report.
- Bug fixes for occasional hanging.
MultiPole
Expansion (MPE) implicit solvent model for periodic systems
Pavel Stishenko, Jakob Filser
- The new MPE solvent model (keyword
mpe-ncps
) uses
Piecewise Solvent region representation. It increases sparsity of the
MPE matrix, improves memory efficiency, and has a potential for
calculations speed-up.
- The MPE model with Piecewise Solvent can be used for systems with
periodic boundary conditions.
Atomic Simulations
Interface (ASI) API
Pavel Stishenko
- Atomic Simulations Interface (ASI) is a C-style API. It is available
if FHI-aims is build as a library. The Python wrapper
asi4py
is available in PIP.
- ASI API supports setting atomic coordinates, lattice size, custom
electrostatic potential, and density matrix.
- ASI API supports getting total energy, atomic forces, charges,
stress, electrostatic potential, and density, overlap and hamiltonian
matrices.
ELSI interface for
spin-orbit coupling
Uthpala Herath
- Implement static excitations method for studying electron
excitations.
- Replace get_occupation_numbers_p0 with ELSI’s
elsi_compute_mu_and_occ subroutine for SOC calculations.
- Increase number of empty states for SOC calculations to converge the
SOC results.
- Replace subroutine check_norm with ELSI’s check_electrons.
Further improvements of RPA
Forces
Muhammad Tahir
- RPA+rSE forces for molecules
- RPA force for solids, stress is conserved
- Added evaluation of direct particle-hole RPA total energy (plasmon
approach)
- Added direct phRPA+ SOSEX total energy (not dependent on frequency
integration grid)
- Direct-ring-ccsd from direct-particle-hole RPA total energy
- Added evaluation of analytical gradient of long-range coulomb
interaction (needed for RPA force for solids under
have_Ewald
tag)
Further developments
- Added routines for localising molecular orbitals via optimised
unitary transformations; includes localised molecular orbital
visualisation and restarts (Gabriel Bramley)
- Implementation of GPU-offloading in the RI-V routines on Nvidia GPUs
(CUDA) (Moritz Leucke, Roman Kempt, Antonio Delesma, Ramon L.
Panades-Barrueta)
- Refinement of the Hybrid functionals auto-tuning parameters:
Auto-tuning parameters are chosen more conservative to avoid
out-of-memory crashes (Florian Merz)
- Written new slab identification routines (Osama Jalil)
- Adapting default choices for preconditioner: only switch on the
preconditioner when a slab is identified. The preconditioner will be
switched off for bulk materials by default now. Please report back, if
that affects your SCF convergence significantly.
- Fixing rotational invariance issue of the on-site nuclear Hartree
potential (Volker Blum, Uthpala Herath)
- Added basis sets for Periodic GW calculations that include for_aux
functions (Uthpala Herath)
- Updated the default relativistic setting to
atomic_zora scalar
(Konstantin Lion)
- Updated CI to use Docker image with Ubuntu20, Intel 2022, MPICH
3.3.2 and GNU10.5 (Uthpala Herath)
- Update of LibXC to version 6.1.0 (Osama Jalil)
News from the FHI-aims
ecosystem
Graphical
Interface for materials simulations: GIMS
Andrey Sobolev
- New workflows for GW calculations and MD simulations
- Visualize Hirshfeld and Mulliken charges.
- Improved handling of the band structure visualization
- Where to find: gims.ms1p.org
New tutorials