FHI-aims 221103 Release – CHANGELOG

FHI-aims, version 221103

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 210716_3

Exchange-hole dipole moment (XDM) dispersion model

Alberto Otero de la Roza

Nuclear-electron orbital (NEO) method for isolated and periodical systems

Jianhang Xu

Further improvements hybrid density functionals

Florian Merz

CC-aims: An interface to the Couple cluster for solids (Cc4s) code

Evgeny Moerman

RPA Forces

Muhammad Tahir

COSMO (COnductor-like Screening MOdel) solvation method

Yi Yao

HIP support for FHI-aims (GPU)

Werner Lipsunen, Ville Havu

Atomic Simulation Interface (ASI)

Pavel Stishenko

RI-density restart and interface to ML framework SALTED

Alan Lewis

Range-separated hybrids through Libxc and benchmarking of the wb97 xc functional series

Yi Yao, Florian Merz

Performance Improvements periodic GW (k-space algorithm)

Yi Yao

Further developments