An application for first-principles calculation based on the order-N method. This application can perform electronic-state calculation and band calculation for various physical systems. It supports the DFT+U method, the time-dependent DFT method, molecular dynamics, etc., and can also treat van der Waals forces and phonons. By using support applications, generation of input files, transformation between different file formats, and analysis of numerical results can be performed.
An open-source application for first-principles calculation utilizing pseudo-potentials and plane-wave basis sets. This application is capable of performing electronic structure calculations of a wide range of physical systems such as crystals and surfaces/interfaces. It supports structure relaxation, phonon-dispersion calculation, and molecular dynamics simulation, and can deal with systems with the spin-orbit interaction.
An open-source application for simulation of one-dimensional interacting electron models based on a tensor product wavefunction method. This application supports not only electronic models but also spin and bosonic models, and can evaluate various physical quantities for ground states and low-lying excited states. This application also supports time evolution, and can treat models with long-range interactions.
An open-source application of semi-empirical/ab-initio quantum chemical calculation that comes under an academic license. It performs various quantum chemical calculations based on Hartree-Fock theory, density functional theory, and configuration interaction theory, yielding electronic states and enabling structure optimization and molecular spectrum analysis. Molecular dynamics calculation based on the QM/MM method is also possible by using this software in combination with GROMACS.
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 open-source application for visualization of atoms and molecules developed for molecular dynamics. This application supports a number of input file formats for molecular configration, and can perform visualization of three-dimensional atom configration as well as creation of a animation. The main feature of this application is that various useful analysis tools can be used by intuitive control of a graphical user interface (GUI).
Open-source software for quantum computing in quantum chemistry. OpenFermion can map the ab-initio Hamiltonian of an target molecular or material in second quantization to that in qubits. Parameters of the Hamiltonian is estimated by using other software for first-principles calculations. OpenFermion also provides users plugins to support integration with apps for quantum circuits and quantum simulators.
An open-source application for translating chemical structure format files. More than 110 formats are supported. This application is actively being developed taking into account use and construction of database and application to infomational technology in chemistry (chemoinformatics). A graphical user interface is alsp provided for Windows.
OpenMX Viewer (Open source package for Material eXplorer Viewer) is a web-based graphical user interface (GUI) program for visualization and analysis of crystalline and molecular structures.
XYZ, CIF, OpenMX input/output, md(molecular dynamics) files, the Gaussian cube format such as electron density and molecular orbitals can be visualized quickly by drag-and-drop, and it is easy to analyze static/dynamic structural properties conveniently in a web browser. Several basic functionalities such as analysis of Mulliken charges, molecular dynamics, geometry optimization and band structure are included.
Open source software package to visualize scientific/engineering data. This is provided as a GUI application based on X window system to move the camera, modify parameters, and play animation. This supports several data formats; CDF, NetCDF, and so on.