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.
An application for numerical renormalization group calculations. This application can solve magnetic impurity problems described by the Kondo model and the Anderson model. Input files are prepared for typical impulity models. By modifying input files, one can study more general models of the magnetic impurity problems. A mathematica program for generation of input files are also included.
The fragment molecular orbital (FMO) method can efficiently do quantum-mechanical calculations of large molecular systems by splitting the whole system into small fragments. The FMO program is distributed within quantum-chemical program suite GAMESS-US. FMO can provide various information regarding the structure and function of biopolymers, such as the interaction between a protein and a ligand.
An application for first-principles calculation based on the all-electron method with localized bases. Compared with the standard all-electron method (the full-potential LAPW method), this application uses a less number of bases keeping accuracy of calculation, and realize high-speed electronic state calculation by the density functional method. This application also supports calculation for disordered structures by coherent potential approximation (CPA), relativistic effect, and the LSDA+U method.
First-principles software based on plane-wave basis and norm-conserving pseudopotential methods. Time-dependent DFT has been implemented. Users can perform real-time simulations for electron-ion dynamics under a time-dependent external field. Pseudopotentials with FPSEID21 format should be used, and those are downloadable from the website.
A GUI program for structure modeling of giant molecules. This application consists of two programs, “fumodel” and “fuplot”. The former supports preparation of input data for FMO in GAMESS, whereas the latter is software for making graphs from numerical results obtained by FMO.
An application for the Rietveld analysis used in X-ray and neutron diffraction experiments. This application determines lattice constants and atomic coordinates from X-ray and neutron diffraction data on powder samples. It supports Windows and Linux. For Windows version, graphical user interface (GUI) named WinPLOTR can be used.
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.
An application for structure prediction based on the genetic algorithm. This application can predict the structure and composition of stable phase of crystals, molecules, atomic clusters, and so on by using first-principles calculation and molecular dynamics. This application implements interfaces with various programs such as VASP, LAMMPS, MOPAC, GULP, JDFTx, etc, and runs efficiently on parallel computing architectures.