A set of python modules for modeling atomic structures, running simulations, and visualizing results. These modules provide interfaces for various application of first-principles calculation, classical molecular dynamics, and quantum chemical calculation through GUI, command line, or python scripts. The source code is available under the LGPL.
Standard payware for ab-initio quantum chemical calculation. This package performs electronic-state simulation of molecules by various quantum chemical theory such as Hartree-Fock theory, density functional theory, configuration interaction theory, etc. This package can perform structure optimization, calculation of transition states, evaluation of optical responses with high speed, and have many users in the world.
Program package for first-principles calculation based on all-electron calculation method and augmented plane-wave basis. This package performs electronic-state calculation such as band calculation of solids, structure optimization, first-principles molecular dynamics, and so on. All-electron method, which treats core electrons, improves accuracy in calculation compared with pseudo-potential method, and enables us to obtain chemical shifts related to core electrons. This payware can be used by making a contract with the developer.
LIQ𝑈𝑖⏐〉is a software design architecture for quantum computing. It includes a programming language designed for quantum algorithms. By using LIQ𝑈𝑖⏐〉, users can design quantum circuits and perform simulations such as quantum teleportation and quantum chemistry.
A program package for physical properties related to magnetism. This application can evaluate various physical quantities of magnetics such as crystal fields, magnetic structures, thermodynamic quantities (magnetization, specific heat, etc.), and magnetic excitation. This package can also perform fitting analysis of neutron diffraction experiments and resonant X-ray diffraction experiments, and is helpful to experimentalists.
An application for ab initio quantum chemical calculation. This application can calculate ground states and excited states of molecules by the SCF/DFT, the CASSCF/RASSCF, and the CASPT2/RASPT2 method. It is architected especially for obtaining potential energy surfaces of excited states, and maintains high-speed, high-accuracy, and robust open codes.
A full-state vector simulator of quantum circuits optimized for multi-core and multi-nodes architectures. It provides C++ and Python interfaces. Also known as qHiPSTER (The Quantum High Performance Software Testing Environment).
A package for the auxiliary field Quantum Monte Carlo method, which enables us to calculate finite-temperature properties of the Hubbard-type model. It is also possible to treat the Hubbard model coupled to a transversed Ising field. Many examples such as Hubbard model on the square lattice and the honeycomb lattice are provided in the documentation.
Software to calculate physical quantities related to phonon in solids from result calculated using first principles calculation software. Results calculated from first principles calculation software such as VASP and Wien2k are used as an input.
An open-source numerical library for machine learning. Various functions related to deep learning based on neural networks are implemented. Users can implement complex network with flexible description, and can try various state-of-the-art methods. This package is used in a number of companies in the world. This package is written by the script language, lua.