An application for modeling and visualization of molecules for quantum chemical calculation. This application implements a construction of
molecular structures with classical molecular dynamics simulation and structure optimization by simple generic force fields, and a preparation of input files for applications of quantum chemical calculation such as Gaussian. A binary package for Windows XP is available, and informal packages for Windows 7, iPad, and Linux exist.
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 evaluation of electron transport based on nonequilibrium Green’s function. This application is descended from the SIESTA application, and can calculate electronic transport properties of bulk materials and molecules inserted between leads by performing electronic state calculation under a finite bias. One can choose either density functional method or semiempirical method, and can control external factors such as gate voltages. It also implements structure optimization and analysis of chemical reaction paths.
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.
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.
Payware for general-purpose visualization of outputs produced by various scientific computing solvers. This application visualizes simulation results of various applications, including ANSYS, for fluid dynamics, structure analysis, granular material analysis, solidification analysis and so on. It can treat large-scale data, and can make animation with various options such as flipbook animation, surface/contour moving, elastic load display, and modification display of mode shapes.
A fee-charging structure database of organic materials crystal structures. Three-dimensional structure data of small molecules and metal-organic crystals determined by the X-ray diffraction measurement can be downloaded. The data are compiled and distributed by the Cambridge Crystallographic Data Centre (CCDC).
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.
A database of structures and properties for various materials including polymers and inorganic substances. This database is maintained by National Institute of Materials Science (NIMS), and provides crystal structures, various physical properties, and phase diagrams for material science via a user interface based on web browsers. This database also provides calculation results of phase diagrams and electronic structures. This database can be used without charge after registration.
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.