PyKAPPA
PyKAPPA (Python Kit for Ab-initio Polarization and Phonon Analyses) provides a set of tools for the calculation of the Polarization and Phonon properties of materials from first principles using various computational frameworks such as ABACUS, Phonopy, PyATB, and SMODES. It aims to simplify and automate the process of data generation, analysis, and visualization for materials scientists and developers. These are some of the main features:
Aug 1, 2024
ABACUS
ABACUS (Atomic-orbital Based Ab-initio Computation at UStc) is an open-source package based on density functional theory (DFT). 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 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.
Oct 26, 2023