ABACUS Today is:
Manual Pseudopotentials and orbitals Examples

The general documentation provides the installation and usage of the current stable release of ABACUS. Readers can be fully aware of all the information about features and functionalities of ABACUS through this online documentation. 

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 also strives to provide a general infrastructure to facilitate the develoments and applications of novel machine-learning-assisted DFT methods in molecular and material simulations.

  • DeePKS: a machine learning aided density functional model (online)

  • DP-GEN: a package designed to generate deep learning based model (online)

  • DeepH: applies meaching learning to predict the Hamiltonian in atomic basis representation (online)

Interfaces with other softwares are also provided:

  • Phonopy: phonon calculations at harmonic and quasi-harmonic levels (online)

  • Wannier90: maximally-localized Wannier functions (online

  • ASE: Atomic Simulation Environment (online

  • PYATBPython ab initio tight binding simulation package  (online

  • Hefei-NAMD: Non-adiabatic molecular dynamics (online)

  • ShengBTE: Solver for the Boltzmann transport equation for phonons (online)

  • CANDELA: conduct analyses on MD trajectory in different formats (online)

  • TB2J: automatic computation of magnetic interactions between atoms of magnetic crystals (online)

Below is the manual for old version: