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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 conda-forge::abacus

Usage Tracking

3.10.1
3.9.0.17
3.9.0.16
3.9.0.2
3.9.0.1
5 / 8 versions selected
Downloads (Last 6 months): 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.

Last Updated

Nov 30, 2025 at 07:22

License

LGPL-3.0-only AND MIT

Total Downloads

555.2K

Supported Platforms

linux-64
linux-aarch64