FHI-aims CHANGELOG

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

Here, we list a rough overview of recent changes in FHI-aims. A complete record 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 240507

XDMrv4 and B86bPBE0 Implementation (Kyle Bryenton)

Warning: This change lost some backwards compatibility. Before, if XDM was used without specifying optional parameters, it set the damping parameters to the lightdense defaults. Now, XDM will default to using tight damping parameters.

Initial D3 implementation via s-dftd3 library (James A. Green)

Warning: This functionality has not yet undergone extensive testing, and should be regarded as experimental. Please be aware that some keywords/defaults may be subject to change as this is further developed.

Band unfolding implementation (Jingkai Quan, Christian Carbogno)

Generalized Regular k-grids via autoGR (Sebastian Kokott and Andrei Sobolev)

COOP with chembond (Izumi Takahara)

Bond partitioning (Lukas Hoermann)

Update ELSI to v2.11.0

Further developments:

Changes since release version 231212_1

DFPT (Connor Box)

Periodic GW (Minye Zhang)

Hybrid DFT band structure calculations (Andrei Sobolev)

Further developments: