abacus
An electronic structure package based on plane wave and numerical atomic basis sets.
An electronic structure package based on plane wave and numerical atomic basis sets.
To install this package, run one of the following:
ABACUS (Atomic-orbital Based Ab-initio Computation at UStc) is an open-source package based on density functional theory (DFT). The package utilizes both plane wave and numerical atomic basis sets with the usage of norm-conserving pseudopotentials to describe the interactions between nuclear ions and valence electrons. ABACUS supports LDA, GGA, meta-GGA, and hybrid functionals. Apart from single-point calculations, the package allows geometry optimizations and ab-initio molecular dynamics with various ensembles.
Summary
An electronic structure package based on plane wave and numerical atomic basis sets.
Information Last Updated
Mar 25, 2025 at 16:24
License
LGPL-3.0
Total Downloads
663
Platforms
GitHub Repository
https://github.com/deepmodeling/abacus-developDocumentation
https://abacus.deepmodeling.com/