Software framework for performing 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 aenet can be used as energy calculators, and massively-parallel first-principles thermodynamic sampling is performed by combining them with the replica exchange Monte Carlo method.
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.
A set of tools for alloy theory analysis in combination with first-principles calculation packages. Free energy and thermodynamic phase diagrams of alloy systems are calculated by combining the cluster expansion method with Monte Carlo simulations. Interfaces with major first-principles code including Quantum Espresso, VASP, and ABINIT are provided.
An open-source impurity solver based on the quantum Monte Carlo method. Thermal equilibrium states of interacting impurity systems, such as the impurity Anderson model, can be evaluated by the continuous-time hybridization-expansion quantum Monte Carlo method. It can be used as a solver of effective impurity models derived from the dynamical mean-field theory (DMFT) and can deal with multi-orbital models. This package supports parallel computation by MPI and is developed based on the ALPSCore library.
An application for quantum chemical calculation based on the fragment molecular orbital (FMO) method. This application can perform fast quantum chemical calculation of large molecules such as biopolymers, and includes graphical user interface (GUI) to help input-data preparation and analysis of simulation results. It also supports parallel computing from small clusters to massive parallel computers such as the K-computer.
Payware for quantum chemical calculation based on the density functional theory. This application supports relativistic effects needed in treatment of transition-metal complexes and heavy elements, and can also treat effect of solvents with the method of COSMO and 3D-RISM. In addition to ordinal optical spectra, it can evaluate various spectra data such as NMR, atomic vibration, electron spin resonance, and nuclear quadrupole resonance (NQR).
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.
A package for the auxiliary field Quantum Monte Carlo method, which enables us to calculate finite-temperature properties of the Hubbard-type model. It is also possible to treat the Hubbard model coupled to a transversed Ising field. Many examples such as Hubbard model on the square lattice and the honeycomb lattice are provided in the documentation.
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.