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.
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.
An open-source application for translating chemical structure format files. More than 110 formats are supported. This application is actively being developed taking into account use and construction of database and application to infomational technology in chemistry (chemoinformatics). A graphical user interface is alsp provided for Windows.
An open-source application for evaluating superconducting gaps from resutls of the first-principles calculation by Quantum ESPRESSO. By calculating electron-phonon interaction and screened Coulomb interaction from the first-principles calculation, superconducting gaps can be obtained from the gap equation. Quasiparticle densities of states and ultrasonic attenuation rates can also be calculated.
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.
Analytical tool to calculate the Z2 topological number or Chern number from given band structures, which are derived from first-principles calculations or tight-binding Hamiltonians. The topological numbers are calculated from the evolution of Wannier charge center and this method is applicable to the systems without inversion symmetries.
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.
An application for ab initio quantum chemical calculation. This application can calculate ground states and excited states of molecules by the SCF/DFT, the CASSCF/RASSCF, and the CASPT2/RASPT2 method. It is architected especially for obtaining potential energy surfaces of excited states, and maintains high-speed, high-accuracy, and robust open codes.
An open-source application for first-principles calculation based on pseudopotential and wavelet basis. Electronic state calculation of massive systems is performed with high accuracy and high efficiency by using adaptive mesh. Parallel computing by MPI, OpenMP, and GPU is also supported.
An application for first-principles calculation based on density functional theory. This application is included in Material Sudio, and can evaluate electronic states and properties of various physical systems such as molecules, atomic clusters, crystals, and solid surfaces based on the all-electron method and the pseudopotential method. It can also be applied to evaluation of the chemical reaction such as catalysis and combustion reaction, and is optimized for large-scale parallel computing.