An open-source application for first-principles molecular dynamics simulation based on pseudo-potential and plane-wave basis set. This application enables accurate molecular dynamics by density functional theory and Car-Parrinello method. It also supports structure optimization, Born-Oppenheimer molecular dynamics, path-integral molecular dynamics, calculation of response functions, the QM/MM method, and excited-state calculation.
A Python framework for easy creation, manipulation and optimization of quantum algorithms for NISQ (Noisy Intermediate Scale Quantum Computer). A simulator for the quantum processor in the Xmon architecture provided by Google has also been supported.
An application for prediction of stable and metastable structures from a chemical composition. This application applies particle swarm optimization to predict material structures from results of the first-principles calculation by external packages (VASP, CASTEP, Quantum Espresso, GULP, SIESTA, CP2k). It has been applied to predict not only three-dimensional crystal structures, but also those of clusters and surfaces.
An open-source first-principles calculation library for pseudopotential and all-electron calculations. One of or a mixture of Gaussian and plane wave basis sets can be used. A lot of the development focuses on massively parallel calculations and linear scaling. The user can choose various calculation methods including density functional theory and Hartree-Fock.
CIF2Cell is a tool to generate a crystal structure part of an input file of first-principles calculation software from crystal structure data file in CIF format. It supports various first-principles calculation codes such as ABINIT, Quantum Espresso, and VASP.
An open-source application for electronic structure calculation based on the diffusion Monte Carlo method. By using output of other packages of first-principles quantum-chemical calculation, this package performs electronic structure calculation with high accuracy. Although its computational cost is high, various physical quantities can be evaluated very accurately. It implements an efficient parallelization algorithm, and supports massively parallel computing.
An application for X-ray spectroscopy analysis based on atomic multiple-state calculation. This application performs multiplet calculation for transition-metal and rare-earth elements by taking into account effect of crystal fields and charge transfer, and can determine physical parameters by comparison between theory and experimental data via fitting. It implements useful graphical user interface(GUI), realizing intuitive operation.
CONQUEST is a linear-scaling DFT (Density Functional Theory) code based on the density matrix minimization method. Since its computational cost, for both memory and computational costs, is only proportional to the number of atoms N of the target systems, the code can employ structure optimization or molecular dynamics on very large-scale systems, including more than hundreds of thousands of atoms. It also has high parallel efficiency and is suitable for massively parallel calculations.
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.
A general-purpose application for molecular dynamics simulation equipped with many tools. This package was originally developed for biomolecules (peptides, proteins, nuclear acids, etc.), and the current version can perform molecular dynamics simulation for various systems such as solutions, crystals, membranes, and so on. It supports several sampling methods and calculation of free energy. It also supports various computing environments including both serial and parallel computers.