AkaiKKR is a first-principles all-electron code package that calculates the electronic structure of condensed matters using the Green’s function method (KKR). It is based on the density functional theory and is applicable to a wide range of physical systems. It can be used to simulate not only periodic crystalline solids, but also used to calculate electronic structures of impurity systems and, by using the coherent potential approximation (CPA), random systems such as disordered alloys, mixed crystals, and spin-disordered systems.
An open-source application for high-accuracy electronic-state calculation based on the variational Monte Carlo method and the diffusion Monte Carlo method. Although its computational cost is high, physical properties of atoms and small molecules in the ground states and excited states are calculated with very high accuracy. Includes an application program that generates input files from output of other packages for quantum chemical calculation, such as GAMESS, Gaussian, etc.
An open-source application for the first-principles calculation by the all-electron calculation method based on plane wave bases. This application can perform electronic state calculation by the density functional theory (DFT). This appication also supports the LDA+U method, treatment of spin-orbit interaction and noncolinear magnetism, the GW approtimation, and downfolding by the constraint RPA method.
An open-source application for micromagnetic simulation optimized for general-purpose computing on GPU. This application can calculate spatial distribution of magnetization with speed of more than 100 times compared with CPU calculation. This application can also treat the RKKY interaction, effect of spin injection, and Voronoi diagrams. It supports remote computing using its web-GUI system.
A solver program for two dimensional quantum lattice model based on a projected entangled pair state wavefunction and the corner transfer matrix renormalization group method.
This works on a massively parallel machine because tensor operations are OpenMP/MPI parallelized.
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 micromagnetic simulation from an atomic scale to an micro-meter scale. This application can perform dynamical simulation of spins and phase-space search based on a Monte Calro method. This application can also treat complex systems such as antiferromagnets and alloys. The code is written in object-oriented programing, and is optimized for efficient parallel computing.
A fast molecular dynamics simulator for ferroelectrics. This simulator can execute molecular dynamics calculations quickly by dealing with dipole interaction efficiently. It can simulate the physical property of microscopic ferroelectric thin film of tens of nanometers, which is important in FeRAM(Ferroelectric Random Access Memory), controlling the shapes and effects of inactivated layers.
An open-source application for first-principles molecular dynamics simulation based on pseudo-potential and plane-wave basis set. This application enables accurate molecular dynamics by density functional theory and Car-Parrinello method. It also supports structure optimization, Born-Oppenheimer molecular dynamics, path-integral molecular dynamics, calculation of response functions, the QM/MM method, and excited-state calculation.
Open-source program for first-principles calculation based on pseudo-potential and plane-wave basis. This package performs electronic-state calculation with high accuracy based on density functional theory. In addition to basic-set programs, many core-packages and plugins are included. This package can be utilized for academic research and industrial development, and also supports parallel computing.