An application for first-principles calculation based on the all-electron method. This application implements not only normal electronic state calculation (band calculation) but also a quasi-particle GW method for self-consistent (or one-shot) calculation of excitation spectrum and quasi-particle band. Combining with dynamical mean-field theory, self-consistent calculation including many-body effect can also be performed.
An open-source application for the first-principles calculation based on the all-electron method with localized bases. By adopting the full-potential LMTO method, high-speed electronic state calculation can be performed with a less number of bases compared with the standard all-electron method. There is no restriction on symmetries as in the LMTO-ASA method, and spin polarization and spin-orbit interaction can also be treated.
A open-source application of first-principles calculation for the electronic structure, using the KKR method, a variant of Green’s function method. It is based on the density functional theory and is applicable to crystals and surfaces. The coherent potential approximation (CPA) is adopted, so it can handle not only periodic systems, but also disordered alloys. It can also handle spin-orbit interaction and non-collinear magnetism.
A first principles calculation program using all electron mixture based approach. It targets broad physical systems such as isolated systems, surfaces and interfaces, and crystals, and it calculates all electronic states from core electrons to valence electrons. It deals with calculation methods such as the GW method, and also deals with parallel calculations. It can execute with high accuracy molecular dynamics calculations for electronic excited states based on time dependent density functional theory.
An interface tool for combining first-principles calculation based on density functional theory (DFT) and TRIQS, the application for dynamical mean-field theory (DMFT). By combining Wien2k and TRIQS, self-consistent DFT+DMFT calculation can be realized by this tool. One-shot DFT+DMFT calculation using band structures obtained by other first-principles applications is also possible.
Program package for first-principles calculation based on all-electron calculation method and augmented plane-wave basis. This package performs electronic-state calculation such as band calculation of solids, structure optimization, first-principles molecular dynamics, and so on. All-electron method, which treats core electrons, improves accuracy in calculation compared with pseudo-potential method, and enables us to obtain chemical shifts related to core electrons. This payware can be used by making a contract with the developer.