About APNS

ABACUS (Atomic-orbital Based Ab-initio Computation at UStc) Pseudopot (pseudopotential)-Nao (numerical atomic orbital) Square (APNS) is a project for continuously generating pseudopotential and numerical atomic orbital test data for ABACUS user. The project is based on the ABACUS project, which is a high-performance ab initio simulation software for electronic structure calculation.
Github repo: ABACUS-Pseudopot-Nao-Square

Author information

APNS is mainly developed and maintained by the ABACUS-AISI (Artificial Intelligence for Science Institute, BEIJING) team.

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.
Github repo: https://github.com/deepmodeling/abacus-develop
Gitee repo: https://gitee.com/deepmodeling/abacus-develop
official website: https://abacus.ustc.edu.cn/
online documentation: https://abacus.deepmodeling.com/en/latest/index.html
developer handson: Introduction to ABACUS: Path to PW calculation