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 visualization of Fermi surfaces.
This application displays Fermi surfaces colored as a function of an arbitrary scalar quantities such as magnitude of Fermi velocities and superconducting gap. It only requires a minimum set of data to draw Fermi surfaces. FermiSurfer provides a simple graphical user interface; the user can smoothly turn on/off the stereogram, nodal-lines, etc.
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.
Payware for visualization mainly of fluid dynamics simulation. This application can treat large-scale and non-steady data, and supports various solvers and mesh types. It implements all the functions needed for evaluation of scalar and vector fields, and also implements auto evaluation and customization by using scripts as well as sophisticated visualization such as synchronized animation between several data.
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 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.
An application for molecular modeling and visualization. This application can be used in cooperation with other applications such as TINKER, MSMS, Firefly, GAMESS, MOPAC, and Gaussian. In particular, this application is essential to visualization of the FMO calculation in GAMESS. It also supports graphical user interface for input-file preparation, dynamic image presentation of normal-mode vibration, and visualization of energies and structures near transition states.
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.