A tool of input-file preparation and visualization for xTAPP, an application of the first-principle calculation. By graphical user interface (GUI), this application helps xTAPP users for making input files, and visualizes results of wavefunctions, electron densities, and potential profiles into three-dimensional graphics from output files.
Payware for visualization of computational fluid dynamics and general numerical simulation. This application provides an integrated environment for two- and three- dimensional graph drawing, and supports interactive visualization of data with many options such as slices, contours, and stream traces. It also supports visualization of large-scale data and efficient comparison between many data sets.
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 open-source program package for numerical diagonalization of quantum spin systems. The FORTRAN source programs are relatively simple and highly readable, and it can be applied to various quantum spin systems by modifying the main routine. Both the Lanczos and the inverse iteration methods are implemented for calculation of eigenvalues and eigenvectors, as well as correlation functions. Can be also used for diagonalization problems of general sparse matrices.
An open-source application for pre- and post-processing for quantum chemistry calculation. This application can handle outputs from Gaussian, GAMESS, and MOPAC as well as the result of other applications via the Molden format. It supports many graphical interfaces such as Postscript, XWindows, VRML, and OpenGL, and performs visualization of molecular orbitals and electron density. It also produces animation videos of molecular vibration.
A pre/post-processing application for SIESTA and TranSIESTA. This application can calculate phonon frequencies, electron-phonon coupling, and contributions of inelastic scattering to the conductance. It also provides a Python interface for accessing data in the Hamiltonian output from SIESTA.
A first principles calculation program using all electron mixture based approach. It targets broad physical systems such as isolated systems, surfaces and interfaces, and crystals, and it calculates all electronic states from core electrons to valence electrons. It deals with calculation methods such as the GW method, and also deals with parallel calculations. It can execute with high accuracy molecular dynamics calculations for electronic excited states based on time dependent density functional theory.
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.
A C++ library for implementing a tensor product wavefunction method to simulate many-body electron systems. This library provides a useful environment for simple definition of tensors in programs, and supports functions of linear algebras and quantum number conservation needed in a tensor network method. This library keeps excellent flexibility and efficiency in maintenance, and can easily make a solver of one-dimensional electron systems such as density-matrix renormalization group (DMRG).
An open-source application for molecular modeling and visualization. This application supports data formats of Gaussian, GAMESS, ADF, and Molden, and has various options for drawing such as orbital, electron density, solvent accessible surface, van der Waals radii, and so on. It implements high-speed and high-quality rendering technology, and runs on Windows, Mac, and Linux.