An application for prediction of stable and metastable structures from a chemical composition. For prediction of structures, this application combines the first-principles calculation by external packages (VASP, GULP, siesta, Quantum Espresso, STM4, CP2k, etc.) with various efficient algorithms such as the evolutionary algorithm.
It can be applied to prediction of, e.g., structure of crystals under extreme pressure, nanoparticles, and surface reconstruction.
A package including patches and scripts for adding transition-state calculation to the first-principles calculation application VASP. This package adds new functions to VASP such as calculation of reaction paths, transition-state structures, and rate constants, as well as a set of scripts for setting up calculations and analyzing results. A program for the Bader analysis for atomic charge assignment is also included.
A program for generating maximally-localized Wannier functions from results of first-principles calculation. This program supports Quantum Espresso, abinit, SIESTA, FLEUR, Wien2k, and VASP. It can also calculate electrical conductivity and material properties related to the berry phase from the obtained MLWFs.
An application for prediction of stable and metastable structures from a chemical composition. This application applies the revolutionary algorithm to structure prediction by using various external energy calculators (VASP, GULP, Quantum Espresso, CASTEP).
Analytical tool to calculate the Z2 topological number or Chern number from given band structures, which are derived from first-principles calculations or tight-binding Hamiltonians. The topological numbers are calculated from the evolution of Wannier charge center and this method is applicable to the systems without inversion symmetries.