An application for first-principles calculation based on density functional theory. This application is included in Material Sudio, and can evaluate electronic states and properties of various physical systems such as molecules, atomic clusters, crystals, and solid surfaces based on the all-electron method and the pseudopotential method. It can also be applied to evaluation of the chemical reaction such as catalysis and combustion reaction, and is optimized for large-scale parallel computing.
An open-source application for simulation based on the density-matrix renormalization group (DMRG). This application can perform high-speed calculation of low-dimensional quantum systems with high accuracy. It implements generic programming techniques in the C++ language, and can easily extend simulation to new models and geometries. It is developed putting emphasis on user-friendly interfaces and low dependences on environments.
DSQSS is an application program for solving quantum many body problems in a discrete set (typically a lattice). It carries out quantum Monte Carlo simulations that sample from the Feynman path integral using the worm update. It can handle any lattice geometry and interaction.
An open-source application for first-principles calculation utilizing the DV-Xα method. It produces electronic structure for a wide rage of physical systems such as atoms, molecules and crystals. The DV-Xα method realizes high-speed computation for all-electron calculations, and makes it possible to evaluate various physical properties and electron transition probability (especially of core-electron excitation). Tools for supplying input data, and visualizing and post-processing output data are also released.
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 open-source application for first-principles calculation based on all-electron calculations. In addition to ground-state energy and forces on atoms obtained by density functional theory, it focuses on investigation of excited state properties using time-dependent density functional theory as well as many-body perturbation theory. It is parallelized using MPI and is also optimized for multithreaded math libraries such as BLAS and LAPACK.
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 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. This application is free only for academic use in United Kingdom. Although it histrically shares core programs with GAMESS-US, different functions have been added in later development.
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.