# abacus-develop

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

## Basic Information

- **Project Name**: abacus-develop
- **Description**: ABACUS是一个国产开源密度泛函软件，这是她的一个分支
- **Primary Language**: Unknown
- **License**: LGPL-3.0
- **Default Branch**: doxygen
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 0
- **Forks**: 0
- **Created**: 2023-09-26
- **Last Updated**: 2024-04-16

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

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    <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">
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# 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/).