CONQUEST is a linear-scaling DFT (Density Functional Theory) code based on the density matrix minimization method. Since its computational cost, for both memory and computational costs, is only proportional to the number of atoms N of the target systems, the code can employ structure optimization or molecular dynamics on very large-scale systems, including more than hundreds of thousands of atoms. It also has high parallel efficiency and is suitable for massively parallel calculations.
Program libraries for alloy modeling analysis using a cluster expansion method. Energy of alloy systems evaluated by other electronic state calculation libraries is used as an input, and atomic configuration effects are evaluated with the accuracy of a first principles calculation. Ground state structures, evaluation of thermodynamic quantities, equilibrium diagrams, disordering by temperature, etc. can be calculated with high accuracy.
An open-source application for visualization of many-particle systems. With simple operation by graphical user interface (GUI) or by command line, this application can visualize particle positions obtained from molecular dynamics simulation as well as three-dimensional scalar quantities such as potential energies. It supports various display options on kinds and shapes of particles, and can also visualize bond formation between particles.
CCCM is a high-order CCM (coupled cluster method) code for lattice spin systems. It is possible to obtain the ground state and its energy of quantum spin systems in two or three dimensions.
An open-source application for electronic structure calculation based on the diffusion Monte Carlo method. By using output of other packages of first-principles quantum-chemical calculation, this package performs electronic structure calculation with high accuracy. Although its computational cost is high, various physical quantities can be evaluated very accurately. It implements an efficient parallelization algorithm, and supports massively parallel computing.
An application for prediction of stable and metastable structures from a chemical composition. This application applies particle swarm optimization to predict material structures from results of the first-principles calculation by external packages (VASP, CASTEP, Quantum Espresso, GULP, SIESTA, CP2k). It has been applied to predict not only three-dimensional crystal structures, but also those of clusters and surfaces.