A open-source application of first-principles calculation for the electronic structure, using the KKR method, a variant of Green’s function method. It is based on the density functional theory and is applicable to crystals and surfaces. The coherent potential approximation (CPA) is adopted, so it can handle not only periodic systems, but also disordered alloys. It can also handle spin-orbit interaction and non-collinear magnetism.
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 open-source library for data mining and data analysis. This package implements various methods of machine learning such as supervised learning (data classification, data regression, etc.), unsupervised learning (data clustering, etc.), and data pre-processing. This package is implemented on Python numerical libraries, NumPy and Scipy, and supports parallel computation.
STATE is a first-principles plane-wave pseudo-potential code. It provides electronic state calculations and molecular dynamics simulations. This code is suitable for simulating chemical reactions at solid surfaces and solid–liquid interfaces, i.e., It is able to investigate reaction paths and activation barriers of chemical processes at interfaces. It can also include Van der Waals corrections to conventional density functional theory.
Server for computing exact ground state of Ising model with random interacitons (Ising spin glasses). Users can specify the distributions of the interactions and the geometry of lattices. By inputting the informaiont of the model, users will receive the computational results by e-mail from the server.
A comprehensive online database for materials science. It covers 3,000 kinds of property information (crystal structure, phase diagrams, thermophysical property data, etc.) and 290,000 kinds of material data and provides efficient information search for these data. A variety of analytics tools, including data integration, graphing and customizable data visualization, are also available.