# abacus-develop

**Repository Path**: kirk0830/abacus-develop

## Basic Information

- **Project Name**: abacus-develop
- **Description**: An electronic structure software based on either plane wave basis or numerical atomic orbitals. (https://github.com/deepmodeling/abacus-develop)
- **Primary Language**: C++
- **License**: LGPL-3.0
- **Default Branch**: develop
- **Homepage**: http://abacus.ustc.edu.cn/
- **GVP Project**: No

## Statistics

- **Stars**: 1
- **Forks**: 9
- **Created**: 2023-09-12
- **Last Updated**: 2023-09-26

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

<p align="center">
    <img src="docs/abacus-logo.svg">
</p>

<p align="center">
    <a href="https://github.com/deepmodeling/abacus-develop/actions/workflows/image.yml">
        <img src="https://github.com/deepmodeling/abacus-develop/actions/workflows/image.yml/badge.svg">
    </a>
    <a href="https://github.com/deepmodeling/abacus-develop/actions/workflows/test.yml">
        <img src="https://github.com/deepmodeling/abacus-develop/actions/workflows/test.yml/badge.svg">
    </a>
</p>

<a id="readme-top"></a>

# About ABACUS

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. The package also provides a variety of advanced functionalities for simulating materials, including the DFT+U, VdW corrections, and implicit solvation model, etc. In addition, ABACUS strives to provide a general infrastructure to facilitate the developments and applications of novel machine-learning-assisted DFT methods (DeePKS, DP-GEN, DeepH, etc.) in molecular and material simulations.

# Online Documentation
For detailed documentation, please refer to [our documentation website](https://abacus.deepmodeling.com/).