An application for data analysis of X-ray absorption fine structure (XAFS). By interactive operation using a command line, experimental data of XAFS can be analyzed by various analysis methods. This application also supports various useful functions such as high-speed Fourier analysis, fitting in the radial/k-space coordinates, and data plotting.
An open-source application for the electromagnetic field simulation based on the finite-difference time-domain (FDTD) method. Time-evolution of the electromagnetic field in the system written by 1-, 2-, and 3-dimensional orthogonal coordinates and cylinder coordinates can be calculated under various boundary conditions and spatial dependence of permittivity and permeability. The main programs are written by C++, and can be called from Python scripts.
An open-source multi-purpose application for simulation of fluids and continuous fields. This application can treat complex fluids including chemical reaction, turbulence, thermal condition, and combustion as well as thermal conduction of solids, stress fields, magnetohydrodynamics, and so on. It supports parallel computing, and also prepares pre- and post-processing functions. It is coded by C++ to keep high efficiency in development, debugging, and maintenance.
An open-source application for obtaining optimized many-body wavefunctions expressed by matrix product states (MPS). By using a second-generation density matrix renormalization group (DMRG) algorithm, many-body wave functions can be efficiently optimized. The quantum-chemical operators are represented by matrix product operators (MPOs), which provides flexibility to accommodate various symmetries and relativistic effects.
An open-source application for quantum chemical calculation. This package implements various methods for quantum chemical calculation such as Hartree-Fock approximation, density functional theory, coupled-cluster method, and CI (configuration interaction) method. The package is written in C++, and provides API for Python, by which users can perform for preparation of setting and execution of calculation.
Payware for quantum chemical calculation based on the density functional theory. This application supports relativistic effects needed in treatment of transition-metal complexes and heavy elements, and can also treat effect of solvents with the method of COSMO and 3D-RISM. In addition to ordinal optical spectra, it can evaluate various spectra data such as NMR, atomic vibration, electron spin resonance, and nuclear quadrupole resonance (NQR).
A general-purpose application for visualization equipped with many display functions. By simple operation by a mouse, this application realizes various kinds of visualization such as positions and shapes of general objects, isosurfaces, volume rendering, and so on. It supports new display functions by making individual modules as well as making movies.
Software for first-principles calculation based on pseudo-potential and plane-wave basis. This software performs electronic-state calculation of various systems by density functional theory, and can treat structure optimization, excited-state analysis, and so on. This software can be applied to many physical phenomena such as catalysis reaction, calculation of phase diagram, etc. There are many users of this payware in the world.
An open-source application for analysis and visualization of two- and three-dimensional data. The function of this application can be used not only by interactive operation with three-dimensional display, but also by batch processing. This application supports various environments such as Windows, Mac, and Linux from a desktop PC to a supercomputer performing large scale parallel computation.
An application for prediction of stable and metastable structures from a chemical composition. For prediction of structures, this application combines the first-principles calculation by external packages (VASP, GULP, siesta, Quantum Espresso, STM4, CP2k, etc.) with various efficient algorithms such as the evolutionary algorithm.
It can be applied to prediction of, e.g., structure of crystals under extreme pressure, nanoparticles, and surface reconstruction.