Starting with its 3.2.3 version, ABACUS can now be used to generate input for ShengBTEÂ
ABACUS, an electronic structure package based on either plane wave basis or numerical atomic orbitals, can be downloaded from its GitHub repository . It is distributed under the terms of the GNU GPLv3. Its online documentation can be found here; to use it with ShengBTE please refer to this document.
ABACUS (Atomic-orbital Based Ab-initio Computation at UStc) is an open-source package based on density functional theory (DFT). The package provides plane wave and numerical atomic orbital options of basis sets. Using 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 stochastic density functional theory, the orbital-free density functional theory, the VdW corrections, the implicit solvation model, etc. In addition, ABACUS strives to provide a general infrastructure to facilitate the development and applications of novel machine-learning-assisted electronic structure methods (DeePKS, DP-GEN, DeepH, etc.) in molecular and material simulations. Finally, ABACUS supports some algorithms on different platforms, such as CPUs and GPUs.