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.
An open-source application for first-principles calculation utilizing the DV-Xα method. It produces electronic structure for a wide rage of physical systems such as atoms, molecules and crystals. The DV-Xα method realizes high-speed computation for all-electron calculations, and makes it possible to evaluate various physical properties and electron transition probability (especially of core-electron excitation). Tools for supplying input data, and visualizing and post-processing output data are also released.
A piece of software for obtaining crystal structure and visualizing three-dimensional data that runs on Windows, Linux, and Mac OS X platforms. It can handle 30 structure data formats and 17 volumetric data formats for input, and 13 structure data formats and 6 volumetric data formats for output. It is distributed free of charge in binary format for noncommercial purposes.
Python-based simulations of chemistry framework (PySCF) is a general-purpose electronic structure platform written in Python. Users can perform mean-field and post-mean-field methods with standard Gaussian basis functions. This package also provides several interfaces to other software such as BLOCK and Libxc.
A python package for automatic calculation of magnetic effective interactions between atoms (exchange and Dzyaloshinskii-Moriya interactions) from ab initio Hamiltonians based on Wannier functions and LCAO calculations. The package can postprocess Hamiltonians calculated using Wannier90, Siesta, and OpenMX. Input files for magnetic structure simulators such as Vampire can also be generated.
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.
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 application for prediction of stable and metastable structures from a chemical composition. This application applies the revolutionary algorithm to structure prediction by using various external energy calculators (VASP, GULP, Quantum Espresso, CASTEP).
Python tool for automatic extraction of chemical substance information from literature. Based on natural language processing algorithms, it can extract substance names and related physical/chemical properties such as melting points and spectra from documents written in English.
An open-source application for simulation based on the density-matrix renormalization group (DMRG). This application can perform high-speed calculation of low-dimensional quantum systems with high accuracy. It implements generic programming techniques in the C++ language, and can easily extend simulation to new models and geometries. It is developed putting emphasis on user-friendly interfaces and low dependences on environments.