Software Packages


The group is involving in developing two ab-initio software packages, which can be used to efficiently simulate properties of atoms, molecules, clusters, solids, surfaces, and interfaces.

  • FHI-aims

    FHI-aims is an all-electron, numeric-orbital based first-principles software package. Various approaches ranging from density-functional theory to many-body perturbation theories have been implemented in this code.


    ABACUS is a software package based on density-functional theory and norm-conserving pseudopotentials. Both numerical atomic orbitals and plane waves can be used in this code.