A results database of first-principle calculation for material science. This database provides numerical data of crystal structures, band structures, thermodynamic quantities, phase diagrams, magnetic moments, and so on. This site is maintained by a research group of Duke University, and in particular, has extensive data of Heusler alloys. In addition to a user interface based on web browsers, an http-based API is also provided to enable user-defined material screening. This database can be used without charge after registration.
Advance / PHASE is software for first-principles calculation based on the density functional theory by using plane-wave basis and pseudopotentials. Since the electronic state is obtained based on quantum mechanics, highly accurate results can be obtained. It can be expected not only to analyze existing materials but also to design various metals, insulators, semiconductors, magnetic materials, dielectric materials, piezoelectric materials, and various other new materials.
An application for calculating thermal transport properties based on the phonon Boltzman equation. This application has its own database for phonon properties of materials, and can utilize it for evaluating heat conductivity and specific heat of crystals, alloys, and heterostructures combining them. Phonon-energy resolved contribution to heat conductivity and specific heat can also be calculated. This application also supports calculation of time-dependent response and steady state analysis.
An application for modeling and visualization of molecules for quantum chemical calculation. This application implements a construction of
molecular structures with classical molecular dynamics simulation and structure optimization by simple generic force fields, and a preparation of input files for applications of quantum chemical calculation such as Gaussian. A binary package for Windows XP is available, and informal packages for Windows 7, iPad, and Linux exist.
AkaiKKR is a first-principles all-electron code package that calculates the electronic structure of condensed matters using the Green’s function method (KKR). It is based on the density functional theory and is applicable to a wide range of physical systems. It can be used to simulate not only periodic crystalline solids, but also used to calculate electronic structures of impurity systems and, by using the coherent potential approximation (CPA), random systems such as disordered alloys, mixed crystals, and spin-disordered systems.
A program package for constructing interatomic force fields which explicitly consider lattice anharmonicity. In combination with a molecular dynamics simulator LAMMPS and an external first-principles package such as VASP and Quantum ESPRESSO, ALAMODE extracts harmonic/anharmonic force constants of solids and calculates phonon dispersion, phonon DOS, Gruneisen parameter, phonon-phonon scattering probability, lattice thermal-conductivity, anharmonic phonons at finite temperature, phonon free energy and so on.
Advance / NanoLabo is an integrated GUI which can graphically operates various calculation solvers such as Quantum ESPRESSO, LAMMPS, Advance / PHASE. It is easy to set modeling and calculation conditions by automatically searching information in typical materials databases such as Materials Project. Results calculated by solvers are graphically displayed instantaneously.
AMULET is a collection of tools for a first principles calculation of physical properties of strongly correlated materials. It is based on density functional theory (DFT) combined with dynamical mean-field theory (DMFT). Users can calculate physical properties of chemically disordered compounds and alloys within CPA+DMFT formalism.
Software framework for training a machine learning model to reproduce first-principles energies and then using the model to perform configurational sampling in disordered systems. It has been developed with an emphasis on multi-component solid-state systems such as metal and oxide alloys. At present, Quantum Espresso, VASP and OpenMX can be used as first-principles energy calculators, and aenet can be used to construct neural network potentials.
Open-source software for building computational physics applications. Common C++ auxiliary modules required for various methods in computational physics such as the quantum Monte Carlo method are prepared. This software helps to build reusable codes and to reduce development time for complex computational science applications. It also supports parallel programming based on MPI or OpenMP.