An application for evaluation of thermoelectric properties and its visualization. Seebeck coefficients and Peltier coefficients can be calculated from output of the first-principles applications, OpenMX and TranSIESTA. Obtained results as well as electron density and density of states can be visualized.
An exact diagonalization package for efficiently solving quantum spin 1/2 lattice models in almost fully spin-polarized sectors. QS3 can treat such systems with quite large system sizes, over 1000 sites. It supports calculations of wavenumber-dependence of energy-dispersion and dynamical spin structure factor.
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.
A collection of software tools for molecular dynamics calculations. Various interatomic potentials and tight binding models are implemented, and numerous external applications can be invoked. It also supports training and evaluation of GAP (Gaussian Approximation Potential), which is a form of machine learning potential.
Code for unfolding first-principles electronic energy bands calculated using supercells into the corresponding primary-cell Brillouin zone. It uses maximally-localized Wannier functions calculated using Wannier90.
An application for first-principles calculation based on the all-electron method. This application implements not only normal electronic state calculation (band calculation) but also a quasi-particle GW method for self-consistent (or one-shot) calculation of excitation spectrum and quasi-particle band. Combining with dynamical mean-field theory, self-consistent calculation including many-body effect can also be performed.
C ++ / Python library for simulation of quantum computer. Users can perform simulations of quantum circuits constructed from variational quantum circuits and noisy quantum gates for the development of NISQ devices. It also supports OpenMP and GPU parallelization.
An open-source application for dynamical simulation of open quantum systems. It supports a wide range of Hamiltonians such as quantum optics, ion traps, and superconducting circuits. The time evolution of quantum states is evaluated by a master equation. These calculation library can be called from Python via a user-friendly interface.
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.
An open source framework for quantum computation. By using Qiskit, users can generate quantum circuits and run it on simulators and real devices.