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abacus

Community

An electronic structure package based on plane wave and numerical atomic basis sets.

Installation

To install this package, run one of the following:

Conda
$conda install deepmodeling::abacus

Usage Tracking

3.3.0
3.2.5
3.2.3
3.2.2
3.2.1
5 / 8 versions selected
Total downloads: 0

Description

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.

About

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

Linux 64 Version: 3.3.0