ABACUS: An electronic structure analysis package for the AI era

Abstract

ABACUS (Atomic-orbital Based Ab initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It mainly features density functional theory (DFT) and molecular dynamics functions and is compatible with both plane wave basis sets and numerical atomic orbital basis sets. ABACUS serves as a platform that facilitates the integration of various electronic structure methods, such as Kohn–Sham DFT, stochastic DFT, orbital-free DFT, real-time time-dependent DFT, etc. In addition, with the aid of high-performance computing, ABACUS is designed to perform efficiently and provide massive amounts of first-principles data for generating general-purpose machine learning potentials, such as deep potential with attention models. Furthermore, ABACUS serves as an electronic structure platform that interfaces with several artificial intelligence-assisted algorithms and packages, such as DeePKS-kit, DeePMD, DP-GEN, DeepH, DeePTB, HamGNN, etc.