ABACUS (Atomic-orbital Based Ab-initio Computation at UStc) is an open-source computer code package based on density functional theory (DFT). The package utilizes both plane wave and numerical atomic basis sets with the usage of 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.
.. toctree:: :maxdepth: 2 :caption: Quick Start quick_start/easy_install quick_start/hands_on quick_start/input quick_start/output
.. toctree:: :maxdepth: 2 :caption: Advanced advanced/install advanced/scf/index advanced/pp_orb advanced/opt advanced/md advanced/acceleration/index advanced/elec_properties/index advanced/interface/index advanced/input_files/index
.. toctree:: :maxdepth: 2 :caption: Citing ABACUS CITATIONS
.. toctree:: :maxdepth: 2 :caption: Developing Team DevelopingTeam
.. toctree:: :maxdepth: 2 :caption: Community community/contribution_guide CONTRIBUTING community/cicd.md
.. toctree:: :glob: :titlesonly: community/faq