This application can produce input files of various applications for density functional theory (DFT) calculations via user-friendly parameter adjustment using three-dimensional computer graphics (3DCG) and graphical user interfaces (GUI). Input-file conversion between different applications is also possible.
An open-source application for first-principles calculation utilizing pseudo-potentials and atom-localized basis sets. This application is capable of performing electronic structure calculations, structural relaxation, and molecular dynamics in a wide range of systems based on density functional theory. By adopting atom-localized basis sets, it realizes high-speed electronic calculation and linear-scaling in suitable computer systems. It can also perform electronic conductance calculations based on non-equilibrium Green’s function method.
OCTA is an integrated simulation system for soft materials developed by the joint project of industry and academia funded by Ministry of Economy, Trade and Industry(METI), Japan. OCTA consists of four simulation engines named COGNAC(Molecular dynamics simulation), PASTA(rheology simulation), SUSHI(mean field theory), MUFFIN(continuum theory) and a simulation platform (GOURMET).
An open-source program package for numerical diagonalization based on the Lanczos method, specialized for spin chains with unit spin magnitude, S=1. This package, which uses another open-source program package, TITPACK, calculates eigenenergies and eigenvectors of ground states and low-lying excited states of spin chains with finite length. By the subspace partitioning method, both memory and cpu-time requirements are considerably reduced.
An application for first-principles calculation based on the all-electron method. This application implements not only normal electronic state calculation (band calculation) but also a quasi-particle GW method for self-consistent (or one-shot) calculation of excitation spectrum and quasi-particle band. Combining with dynamical mean-field theory, self-consistent calculation including many-body effect can also be performed.
Software package to implement Behler-Parinello neural network potentials. Potentials can be trained from structure-energy/ interatomic forces/stress data, and molecular dynamics calculations using LAMMPS can also be performed using learned potentials. A prediction uncertainty measure can also be calculated simultaneously.