A software package that generates high-accuracy interatomic potentials using deep learning trained on first-principles molecular dynamics data. The DeePMD model enables molecular dynamics simulations with density functional theory (DFT) accuracy at greatly reduced computational cost. It can be coupled with molecular dynamics codes such as LAMMPS, and is widely applicable to large-scale systems, high-temperature and high-pressure conditions, and the exploration of novel materials.
An application for data analysis of X-ray absorption fine structure (XAFS). Experimental data of XAFS can be analyzed by various analysis methods. This application supports various analysis functions (high-speed Fourier analysis, fitting in a radial coordinate or k-space, data plotting, etc.) based on IFEFFIT, and includes useful graphical user interface (GUI).
An application for quantum chemical calculation based on DFTB (Density Functional based Tight Binding). This application performs structure
optimization and molecular dynamics by the DFTB force field as well as ordinary energy calculation, and implements parallel computing by OpenMP. A tool for visualization of molecular orbitals and an extended versions supporting MPI parallel computation or electron transport calculation by the nonequilibrium Green’s function method are also
available.
DIRAC (“Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations”) is a comprehensive software package designed for performing relativistic quantum chemistry calculations on molecular systems. It supports all-electron treatments and accommodates a range of approaches, from fully relativistic four-component calculations to non-relativistic approximations.
An open source application to simulate crystal structures and to calculate and refine against diffraction pattern and the pair distribution function. A special emphasis placed is on the simulation of materials with disorder and the package provides many tools to create and distribute defects throughout the crystal. Another strong feature is the simulation of nanoparticles.
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.
Open-source software for analyzing scientific data. DAWN can visualize data in various dimensions, from 1D to 3D, and it is also possible to create maps that plot different types of data. It can not only visualize data, but also process data, such as fitting for peak detection. It supports general data formats such as text files and HDF5, as well as data formats such as NeXus, which is used in X-ray experiments.
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 tool for performing quantum many-body simulations based on dynamical mean-field theory. In addition to predefined models, one can construct and solve an ab-initio tight-binding model by using wannier 90 or RESPACK. We provide a post-processing tool for computing physical quantities such as the density of state and the momentum resolved spectral function. DCore depends on external libraries such as TRIQS and ALPSCore.
An open-source application for first-principles calculation utilizing the DV-Xα method. It produces electronic structure for a wide rage of physical systems such as atoms, molecules and crystals. The DV-Xα method realizes high-speed computation for all-electron calculations, and makes it possible to evaluate various physical properties and electron transition probability (especially of core-electron excitation). Tools for supplying input data, and visualizing and post-processing output data are also released.