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.
PARATEC is a parallel DFT program package based on plane-wave basis and norm-conserving pseudopotential.
xTAPP is a first-principles plane-wave pseudo-potential code. It computes band structure and electronic states with high precision for a wide range of materials including metals, oxide surfaces, solid interfaces, and so forth. It has support tools and visualization of output and input, is available as a massively parallel computer using OpenMP, MPI, and GPGPU.
Provides a complete set of environments necessary for computational materials science research in the cloud. A web browser is all that is needed to start a full range of first-principles simulations, including modeling, calculation, data storage, and analysis. RSDFT is used as the engine, and the lineup will be expanded in the future. Data can be shared within a group, and structural data from other software such as GAUSSIAN and VASP can be read.
QMAS is an ab-initio electronic-structure computational code package based on the projector augmented-wave (PAW) with a plane wave basis set. It computes electronic states and various physical properties efficiently with high precision for a wide range of physical systems. It provides geometry optimization, electronic states in a static magnetic field, permittivity distribution at the atomic-scale, energy and stress distribution, positron annihilation parameters, and so forth.
Libxc is an library for exchange-correlation functions in the density functional theory. This has been developed for the purpose that well-tested exchange-correlation functions can be easily used in any DFT codes. In Libxc, users can find several types of exchange-correlation functions: LDA, GGA, hybrid-GGA, and meta-GGA.
An application for structure prediction based on the evolutionary algorithm. From an input of the atomic position in a unit cell and possible elements at each atomic position, this application predicts the stable structure and composition from the first-principles calculation and molecular dynamics in combination with the evolutionary algorithm. This application is written in Python, and uses Quantum ESPRESSO and GULP as an external program.
An open-source application for the first-principles calculation based on the all-electron method with localized bases. By adopting the full-potential LMTO method, high-speed electronic state calculation can be performed with a less number of bases compared with the standard all-electron method. There is no restriction on symmetries as in the LMTO-ASA method, and spin polarization and spin-orbit interaction can also be treated.
A collection of shell scripts for installing open-source applications and tools for computational materials science to macOS, Linux PC, cluster workstations, and major supercomputer systems in Japan. Major applications are preinstalled to the nation-wide joint-use supercomputer system at Institute for Solid State Physics, University of Tokyo by using MateriApps Installer.
An application for first-principles calculation by the joint-DFT method based on a plane-wave basis. By implementation of the joint-DFT method, this application realizes a good convergence for electronic state calculation of molecules in liquid, particular for charged systems. This application is written by C++11, and supports GPU calculation by CUDA. This application also supports diffusive Monte Carlo simulation in cooperation with CASINO.