A unified wrapper library for sequential and parallel versions of eigenvalue solvers. Sequential versions of dense-matrix diagonalization (LAPACK), parallel versions of dense-matrix diagonalization (EigenExa, ELPA, ScaLAPACK, etc.), and sequential/parallel versions of sparse-matrix diagonalization (SLEPc, Trilinos/Anasazi, etc.) can be installed quickly, and can be called from user’s program easily. Physical quantities written by eigenvalues or eigenvectors can also be evaluated by both sequential and parallel computation.
A library collection for numerical calculation of interacting quantum systems. Modern programming techniques are used in this library to implement common tasks for solving quantum impurity problems in dynamic mean-field theory in a simple and efficient way. It is written in C++ and Python, and includes tutorials using Jupyter Notebook.
A python package for automatic calculation of magnetic effective interactions between atoms (exchange and Dzyaloshinskii-Moriya interactions) from ab initio Hamiltonians based on Wannier functions and LCAO calculations. The package can postprocess Hamiltonians calculated using Wannier90, Siesta, and OpenMX. Input files for magnetic structure simulators such as Vampire can also be generated.
An open-source multi-purpose application for modeling and visualizing molecules (biomolecules, in particular). This application has been developed for multi-scale molecular simulation, and also provides a simple GUI for AMBER and Gaussian. It also implements exchange of protein residues and the Pathways model for the electron transfer in proteins. It calls rasmol for visualization of atoms and molecules.
A free software library for numerical diagonalization of quantum spin systems. Although the programs are based on TITPACK, they have been completely rewritten in C/C++ and several extensions have been added. It can handle, for example, the Heisenberg model, the Hubbard model, and the t-J model. This library supports dimension reduction of matrices exploiting symmetries, and it can run in parallel computing environments.
An application for structure prediction based on the genetic algorithm. This application can predict the structure and composition of stable phase of crystals, molecules, atomic clusters, and so on by using first-principles calculation and molecular dynamics. This application implements interfaces with various programs such as VASP, LAMMPS, MOPAC, GULP, JDFTx, etc, and runs efficiently on parallel computing architectures.
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.
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.