An open-source application for molecular modeling and visualization. This application supports data formats of Gaussian, GAMESS, ADF, and Molden, and has various options for drawing such as orbital, electron density, solvent accessible surface, van der Waals radii, and so on. It implements high-speed and high-quality rendering technology, and runs on Windows, Mac, and Linux.
An open-source solver for the impurity problem based on the continuous-time quantum Monte Carlo method. Imaginary-time Green’s functions of the impurity Anderson model and the effective impurity model in the dynamical mean-field approximation can be calculated with high speed by using an efficient Monte Carlo algorithm. The main programs are written by C++, and can be called from Python scripts.
An open-source application for first-principles calculation based on pseudo- potential and real-space basis. It performs electronic-state calculation such as band calculation of solids and structure optimization for a variety of physical systems. The method of time-dependent density functional theory (TDDFT) is implemented, which allows simulation of dynamical phenomena with real-time evolution of electronic states, such as chemical reaction and electronic response to time-dependent external fields. Comes with detailed tutorials and comprehensive manuals.
An interface tool for combining first-principles calculation based on density functional theory (DFT) and TRIQS, the application for dynamical mean-field theory (DMFT). By combining Wien2k and TRIQS, self-consistent DFT+DMFT calculation can be realized by this tool. One-shot DFT+DMFT calculation using band structures obtained by other first-principles applications is also possible.
An open-source application for analysis and visualization of two- and three-dimensional data. The function of this application can be used not only by interactive operation with three-dimensional display, but also by batch processing. This application supports various environments such as Windows, Mac, and Linux from a desktop PC to a supercomputer performing large scale parallel computation.
An open-source application for semi-empirical quantum chemical calculation based on NDDO (neglect of diatomic differential overlap) approximation. This program calculates, for a given molecule or a crystal, molecular orbits and atomic forces, as well as vibration spectra, thermal quantities (heat of formation etc.), isotopic exchange effect, force constant, and so on. It can also treat radicals and ions.
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.
Parsec is a DFT program package based on real space basis and norm-conserving pseudopotential.
Commercially-available free software for Computer-Aided Drug Development. It includes programs for compound database, protein-compound docking, structure-based drug screening, ligand-based drug screening, protein-ligand binding site prediction, molecular editor, physical property prediction, synthetic accessibility prediction, thermodynamic calculation including multi-canonical dynamics, and molecular dynamics simulations with and without acceleration using GPUs and MPI parallelization.
Library for calculating Pfaffian (square root of determinant), which is defined for skew-symmetric matrices. Algorithms are implemented in several languages (Fortran, Python, Matlab, Mathematica) and users can choose favorite one. Interfaces for C are also provided.