QuSpin is a python package for performing exact diagonalization and real- or imaginary-time evolution for quantum many-body systems. Using QuSpin, for example, it is possible to study the many-body localization and the quantum quenches in the Heisenberg chain. Moreover, QuSpin specifies the symmetries in the systems such as the total magnetization, the parity, the spin inversion, the translation symmetry, and their combinations.
A program package for numerically solving effective lattice models using matrix product states (MPS). The ground state of a one-dimensional quantum system and its time evolution can be numerically evaluated by using an infinite system algorithm based on MPS. Useful tutorials and examples of calculations are also provided.
An application for visualization of Fermi surfaces.
This application displays Fermi surfaces colored as a function of an arbitrary scalar quantities such as magnitude of Fermi velocities and superconducting gap. It only requires a minimum set of data to draw Fermi surfaces. FermiSurfer provides a simple graphical user interface; the user can smoothly turn on/off the stereogram, nodal-lines, etc.
An open-source application for molecular dynamics simulation of biomolecules, especially designed for massively parallel computing. This package enables us to perform efficient parallel calculation on parallel computers ranging from 100 to 20,000 cores. For preparation of calculation and analysis of orbits, it uses visualization software VMD. It supports file formats compatible with other applications such as AMBER and CHARMM, and can be used on various computing environments.
Program libraries for alloy modeling analysis using a cluster expansion method. Energy of alloy systems evaluated by other electronic state calculation libraries is used as an input, and atomic configuration effects are evaluated with the accuracy of a first principles calculation. Ground state structures, evaluation of thermodynamic quantities, equilibrium diagrams, disordering by temperature, etc. can be calculated with high accuracy.
An application for semi-empirical quantum chemistry calculation. Special emphasis is placed on molecular dynamics simulations, and is able to run efficiently on large-scale cluster computer systems using OpenMP/MPI hybrid parallelism. The code is still under development, but the source code is distributed freely under the GPL license.
An open-source multi-purpose application for simulation of fluids and continuous fields. This application can treat complex fluids including chemical reaction, turbulence, thermal condition, and combustion as well as thermal conduction of solids, stress fields, magnetohydrodynamics, and so on. It supports parallel computing, and also prepares pre- and post-processing functions. It is coded by C++ to keep high efficiency in development, debugging, and maintenance.
A post-processor of first-principles calculations for performing COHP (crystal orbital Hamilton population) and COOP (crystal orbital overlap population) chemical bonding analysis. It works with VASP, ABINIT and Quantum ESPRESSO output. The program is provided under an academic-only license.
An open-source application for obtaining optimized many-body wavefunctions expressed by matrix product states (MPS). By using a second-generation density matrix renormalization group (DMRG) algorithm, many-body wave functions can be efficiently optimized. The quantum-chemical operators are represented by matrix product operators (MPOs), which provides flexibility to accommodate various symmetries and relativistic effects.
Python-based simulations of chemistry framework (PySCF) is a general-purpose electronic structure platform written in Python. Users can perform mean-field and post-mean-field methods with standard Gaussian basis functions. This package also provides several interfaces to other software such as BLOCK and Libxc.