An open-source application of semi-empirical/ab-initio quantum chemical calculation that comes under an academic license. It performs various quantum chemical calculations based on Hartree-Fock theory, density functional theory, and configuration interaction theory, yielding electronic states and enabling structure optimization and molecular spectrum analysis. Molecular dynamics calculation based on the QM/MM method is also possible by using this software in combination with GROMACS.
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.
An application for first-principles calculation based on all-electron calculation using atomic bases. This application can perform accurate electronic-state calculation for various physical systems. It supports a number of functional sets including hybrid functionals, and can support relativistic effects, many-body perturbation methods, and the GW method. It can treat over 100 elements, and keeps high efficiency in parallel calculation from a desktop machine to a high-performance parallel computer up to 10,000 CPUs.
An application for ab initio quantum chemical calculation. This application performs electronic structure calculation of molecules by the Hartree-Fock, density functional, the many-body perturbation, configuration interaction theories, and so on. While this application is a derivative of GAMESS-US for specific use of Intel compatible CPU, it does not include recently developed calculation methods such as the CC and FMO methods.
An open-source application for ab initio quantum chemical calculation. This application performs electronic structure calculation of molecules by the Hartree-Fock, density functional, many-body perturbation, configuration interaction theories, and so on. Even though this application is freeware, it succeeds in maintaining high-quality and high-performance codes by active development, and has a number of world-wide users. It histrically shares core programs with GAMESS-UK.
An open-source application for the first-principles calculation by the all-electron calculation method based on plane wave bases. This application can perform electronic state calculation by the density functional theory (DFT). This appication also supports the LDA+U method, treatment of spin-orbit interaction and noncolinear magnetism, the GW approtimation, and downfolding by the constraint RPA method.
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 open-source program package for first-principles calculation based on a mixed augmented plane wave method (the PMT method). For various physical systems, this package performs electronic structure calculation and structure optimization by LDA, GGA, LDA+U and so on. It further can treat quasi-particle excitation with high accuracy by the quasi-particle self-consistent GW method. It implements several original methods not included in other program packages, and is maintained by the version control system, Git.
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.
A collection of shell scripts for installing open-source applications and tools for computational materials science to macOS, Linux PC, cluster workstations, and major supercomputer systems in Japan. Major applications are preinstalled to the nation-wide joint-use supercomputer system at Institute for Solid State Physics, University of Tokyo by using MateriApps Installer.