FHI-aims Tutorial Series 2021


This series of keynote lectures and tutorials focus on the calculation of the electronic structure and relevant properties of materials from the basics up to some of the most advanced aspects of the field. The intrinsic and numerical accuracy, efficiency, and reproducibility of the underlying approximations will be discussed with a focus on density-functional theory, but also on quantum-chemistry methods and many-body perturbation theory. Throughout the event, we will reference the theory presented during the talks to their implementations in FHI-aims or frameworks that integrate FHI-aims. The hands-on parts will give the participants the opportunity to try and explore the presented content with FHI-aims.

We adopt a virtual format for a total of 6 tutorials. Each online tutorial is a 2-day event. The format consists of one or two one-hour keynote lectures by expert speakers combined with actual hands-on tutorials. Details about hardware and software requirements and setup instructionsare listed in the tutorial instructions.

Program and addtional Material

Slides, Videos, and Tutorial Instructions

Tutorial 1: The basics of electronic structure theory with FHI-aims

1   Introduction to Electronic Structure Theory Matthias Scheffler (PDF)
2   Numeric Atom-centered Orbitals and How to Use them Volker Blum (PDF)
    Tutorial instructions: Basics of Running FHI-aims

Tutorial 2: Beyond DFT in FHI-aims (RPA, GW, and BSE)

3   Random-Phase Approximation Xinguo Ren (PDF)
4   Excited State Formalisms for Charge Carriers Dorothea Golze  (PDF)
    Tutorial instructions: RPA, GW, and BSE for Molecules and Solids

Tutorial 3: Scaling in FHI-aims (Scaling of algorithms used in FHI-aims, strategies for big systems)

5   Numerical Methods for DFT and Beyond (linear scaling integration and RI) Ville Havu (PDF)
6   Large-Scale Electronic Structure Methods (ELPA, ELSI) Victor Yu  (PDF)
    Tutorial instructions: Scaling in FHI aims

Tutorial 4: Ab initio thermodynamics and the replica-exchange grand-canonical method

7   Ab Initio Thermodynamics and Heterogeneous Catalysis Karsten Reuter (PDF)
8   Ab initio thermodynamics: Replica-Exchange Grand-Canonical Method Yuanyuan Zhou (PDF)
    Tutorial instructions: Slab calculations and surface simulations with FHI-aims and Introduction of ab initio Thermodynamics and REGC

Tutorial 5: Forces and ab initio Molecular Dynamics with i-PI

9   Ab initio molecular dynamics Mariana Rossi (PDF)
    Tutorial instructions: Ab initio Molecular Dynamics with FHI-aims and i-PI

Tutorial 6: FAIRmat Tutorial on Managing Data (Publish and Explore data with NOMAD)

10   Making the Data Revolution Happen – How Sharing and FAIRification Is Changing the Science Already Today Matthias Scheffler (PDF)
    Tutorial instructions: Publish and Explore data with NOMAD

Tutorial 7: Phonons, electron-phonon coupling, heat and charge transport

11   Phonons, Anharmonicity and Heat Transport Christian Carbogno (PDF)
12   Electron-Phonon Coupling and Charge Transport Christian Carbogno (PDF)
    Tutorial instructions: Phonons and electron-phonon coupling

Tutorial 8: Introduction to the Artificial-Intelligence Toolkit

13   Bayesian Optimization, structured Gaussian processes, and hypothesis learning for materials and physical discovery Sergei V. Kalinin
    Tutorial instructions: Introduction to the Artificial-Intelligence Toolkit


The Organizers
Volker Blum, Jakob Filser, Sebastian Kokott, Hagen-Henrik Kowalski, Konstantin Lion, Karsten Reuter, Mariana Rossi, Matthias Scheffler

And the Tutors
Karen Fidanyan, Dorothea Golze, Levi Keller, Evgeny Moerman, Mohammad Nakhaee, Eszter Pós, Nikita Rybin, Yi Yao, Yuanyuan Zhou