An application for ab initio quantum chemical calculation. This application performs electronic structure calculation of molecules by the Hartree-Fock, density functional, the many-body perturbation, configuration interaction theories, and so on. While this application is a derivative of GAMESS-US for specific use of Intel compatible CPU, it does not include recently developed calculation methods such as the CC and FMO methods.
An application for molecular science simulation. This application covers not only traditional simulation methods implemented in existing applications but also a number of novel methods for quantum chemical calculation. It can perform ab-initio electronic state calculation for a few thousands atoms/molecules as well as trace calculation of transition states in chemical reaction for a few hundreds atoms/molecules. It can also perform high-efficient massively parallel computing on large-scale parallel computers such as the K-computer.
RSPACE is a first-principles code package based on a real-space finite-difference pseudo-potential method. It computes electronic states with high-speed and high precision in aperiodic systems of surfaces, solid interfaces, clusters, nanostructures, and so forth. It provides large-scale computing for semiconductor devices of nanostructure surface and interface reactions, calculation of transport properties in semi-infinite boundary conditions, and a massively parallel computing using the space partitioning method.
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.
An open-source application for first-principles calculation utilizing pseudo-potentials and plane-wave basis sets. This application is capable of performing electronic structure calculations of a wide range of physical systems such as crystals and surfaces/interfaces. It supports structure relaxation, phonon-dispersion calculation, and molecular dynamics simulation, and can deal with systems with the spin-orbit interaction.
An open-source application for first-principles calculation utilizing all-electron method. This application produces band structure and allows structure relaxation by high-accuracy electronic structure calculations based on linearized augmented plane wave (LAPW) method for a wide range of systems. It is suited to magnetic materials, and can deal with relativistic effects such as the spin-orbit interaction.
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.
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.
An application for first-principles calculation based on all-electron calculation using atomic bases. This application can perform accurate electronic-state calculation for various physical systems. It supports a number of functional sets including hybrid functionals, and can support relativistic effects, many-body perturbation methods, and the GW method. It can treat over 100 elements, and keeps high efficiency in parallel calculation from a desktop machine to a high-performance parallel computer up to 10,000 CPUs.
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.