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.
Program package for molecular dynamics simulation. This package includes various material parameters such as peptides, proteins, nuclear acids, carbohydrates, ligands etc., and can perform molecular dynamics simulation of biological macromolecule and cells. This package consists of software for input preparation, simulation, and analysis of results, and is widely used in pharmacy and biological science.
DSQSS is an application program for solving quantum many body problems in a discrete set (typically a lattice). It carries out quantum Monte Carlo simulations that sample from the Feynman path integral using the worm update. It can handle any lattice geometry and interaction.
A set of python modules for modeling atomic structures, running simulations, and visualizing results. These modules provide interfaces for various application of first-principles calculation, classical molecular dynamics, and quantum chemical calculation through GUI, command line, or python scripts. The source code is available under the LGPL.
A general-purpose application for visualization equipped with many display functions. By simple operation by a mouse, this application realizes various kinds of visualization such as positions and shapes of general objects, isosurfaces, volume rendering, and so on. It supports new display functions by making individual modules as well as making movies.
ALPS is a numerical simulation library for strongly correlated systems such as magnetic materials or correlated electrons. It contains typicalsolvers for strongly correlated systems: Monte Carlo methods, exact diagonalization, the density matrix renormalization group, etc. It can be used to calculate heat capacities, susceptibilities, magnetization processes in interacting spin systems, the density of states in strongly correlated electrons, etc. A highly efficient scheduler for parallel computing is another improvement.
※Related links are temporary changed due to the server maintenance for ALPS project.
An open-source application for the first-principles calculation by the all-electron calculation method based on plane wave bases. In addition to standard methods (LDA, GGA, etc.), the LDA+U method, treatment of spin-orbit interaction (noncolinear magnetism), and calculation of phonons are supported. Hybrid parallel computing by OpenMP and MPI is also supported.
Debian Live Linux System that contains OS, editors, materials science application software, visualization tools, etc. An environment needed to perform materials science simulations is provided as a one package. By booting up on VirtualBox virtual machine, one can start simulations, such as the first-principles calculation, molecular dynamics, quantum chemical calculation, lattice model calculation, etc, immediately.
An open-source application for molecular dynamics simulation of biomolecules, especially designed for massively parallel computing. This package enables us to perform efficient parallel calculation on parallel computers ranging from 100 to 20,000 cores. For preparation of calculation and analysis of orbits, it uses visualization software VMD. It supports file formats compatible with other applications such as AMBER and CHARMM, and can be used on various computing environments.
Software for first-principles calculation based on pseudo-potential and plane-wave basis. This software performs electronic-state calculation of various systems by density functional theory, and can treat structure optimization, excited-state analysis, and so on. This software can be applied to many physical phenomena such as catalysis reaction, calculation of phase diagram, etc. There are many users of this payware in the world.