An electronic structure calculation program based on the density functional theory and the pseudo potential scheme with a plane wave basis set. This is a powerful tool to predict the physical properties of unknown materials and to simulate experimental results such as STM and EELS. This also enables users to perform long time molecular dynamics simulations and to analyze chemical reaction processes. This program is available on a wide variety of computers from single-core PCs to massive parallel computers like K computer. The whole source code is open to public.
A general-purpose open-source application for classical molecular dynamics simulation, distributed under the GPL license. This package can perform molecular dynamics calculation of various systems such as soft matters, solids, and mesoscopic systems. It can be used as a simulator of classical dynamics of realistic atoms as well as general model particles. It supports parallel computing through spatial divisions. Its codes are designed so that their modification and extension are easy.
An open-source application for molecular simulations. This application supports various methods such as classical and ab initio molecular dynamics, path integral simulations, replica exchange simulations, metadynamics, string method, surface hopping dynamics, QM/MM simulations, and so on. A hierarchical parallelization between molecular structures (replicas) and force fields (adiabatic potentials) enables fast and efficient computation.
An application for analysis of extended X-ray absorption fine structure (EXAFS) based on the multiple scattering theory. This application implements relativistic self-consistent calculation using the muffin-tin approximation to evaluate atomic phase shift including effect of neighboring atoms. Spectra with any number of edges can be treated simultaneously. Complex background multi-electron excitation can also be evaluated.
OpenMX is a first-principles software based on the pseudo-atomic localized basis functions. It calculates electronic structure rapidly for a wide range of materials including crystals, interfaces, liquids, etc. It speedily provides molecular dynamics simulation and structural optimization of large-scale systems and also implements a hybrid parallelism. It is able to deal with non-collinear magnetism and non-equilibrium Green’s function calculations for electrical conductions.
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.
An open-source application for first-principles calculation based on the PAW method. By utilizing real-space or atom-localized basis sets, this application performs electronic structure calculation based on the density functional theory as well as the GW approximation. Simulations are set up using the interface provided by Atomic Simulation Environment (ASE). The code is written in C and python, and is available under GPL.
A python library for materials analysis. Flexible classes for representation of materials are prepared, and data for crystal structures and various material properties can be handled efficiently. This application can performs analysis of phase diagrams, Pourbaix diagrams, diffusion analyses etc. as well as electronic structure analyses such as density of states and band structures. This software is being actively developed keeping close relation with Materials Project.
Open-source package for molecular dynamics simulation designed for biological macromolecules. This package can perform molecular dynamics simulation of biological macromolecules such as proteins, lipids, and nuclear acids as well as solutions by controlling temperature and pressure. This package can treat long-range interaction and free energy, and is designed for parallel computing.