FHI-aims 2021 Release – CHANGELOG

FHI-aims, version 210226

How to understand this CHANGELOG (and FHI-aims):

Here, we list is 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.

To understand what this CHANGELOG promises and what it does not promise, it is important to understand how FHI-aims is developed - that is, by a community of scientists in academia, working on individual projects. There is no separation between “developers” and “users”.

Thus, please understand the functionality listed below in this context. We try to make things work. However, if any particular functionality does not work exactly as you would expect, please be gentle on its original developer(s). Also research how the functionality might perhaps work in an alternative way, or consider contributing a limited fix to a particular issue back to FHI-aims. This will help the entire community. Thanks!

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 the release version 200112_2

Introduction of MPI-3 shared memory module

(Florian Merz)

Real-space Hartree-Fock/Exact Exchange performance improvements

(Florian Merz)

Restructuring of SCF-Loop and Introduction of Force Correction

(Herzain Rivera, Mariana Rossi)

Real-space Symmetry for periodic systems

(Yi Yao, Olle Hellman)

Libxc LDA and GGA for standard atom solver (sratom)

(Sebastian Kokott)

Clean-up of XC functional infrastructure

(Andrew Logsdail)

BEEF-vdW, vdw-DF2

(Andrew Logsdail)

Updates to MBD and TS methods

(Jan Hermann)

Enhancement Friction

(Connor Box)

Real-Time TDDFT

(Joscha Hekele)

Update frozen core valence Hamiltonian

(Victor Yu)

Further Implementations/Fixes/Changes:

Interfaces to FHI-aims


(Florian Knoop, Thomas Purcell, Christian Carbogno)

GIMS: Graphical Interface for Materials Simulations

(Iker Hurtado, Sebastian Kokott)