ABACUS v3.2 to be released on Apr 1, 2023

[ouqi0711]

ABACUS v3.2 is scheduled to be released on April 1, 2023. We plan to offer the following improvements:

Features & Bug fixes

• Inclusion of the interface with Hefei-NAMD, an ab-initio nonadiabatic molecular dynamics (NAMD) program that enables ab initio NAMD investigations on excited carriers in condensed matter systems.
• Inclusion of the toolkit for the analysis of molecular dynamics results.
• New features and optimized algorithms are merged in AI-aided methodologies, including DeepH, DeePKS, and DP-GEN.

Improved User Experience

• Default values of various input parameters as well as the output formats of some properties are optimized, aiming for an improved user experience in this new version.

Performance Optimization

• Parallel efficiency using OpenMP is further improved in cooperation with SenseTime HPC team.

Autotest Workflow and Code Coverage

• The performance of ABACUS is now monitored by an autotest workflow.
• Code coverage in this new version is 60%.

[Satinelamp]

Isn't the TDDFT method in ABACUS fit for condensed matter systems?

[ouqi0711]

In principle, it can be applied to condensed matter systems. However, a velocity gauge implementation is required in such case, which may not be accomplished in v3.2. Therefore, we only include the rt-TDDFT feature for molecular/cluster system in this version.