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.
An open-source application for first-principles calculation utilizing all-electron method. This application produces band structure and allows structure relaxation by high-accuracy electronic structure calculations based on linearized augmented plane wave (LAPW) method for a wide range of systems. It is suited to magnetic materials, and can deal with relativistic effects such as the spin-orbit interaction.
An open-source multi-purpose application for many-particle simulation. This application prepares various kinds of statistical methods and potentials, and can perform simulation of rigid-body mechanics, Langevin dynamics, dissipative-particle dynamics, nonequilibrium molecular dynamics, and so on. It prepares python scripts for production of initial conditions, job submission, and analysis of results.
An open-source application for quantum chemical calculation. This application can perform quantum chemical calculation based on the Hartree-Fock method and the density functional method. The code is developed on the emphasis of readability and flexibility, and can be called from Python scripts. Quantum chemical calculation based on two-electron wave functions (geminals) is also possible.
An exact diagonalization package for a wide range of quantum lattice models (e.g. multi-orbital Hubbard model, Heisenberg model, Kondo lattice model). HΦ also supports the massively parallel computations. The Lanczos algorithm for obtaining the ground state and thermal pure quantum state method for finite-temperature calculations are implemented. In addition, dynamical Green’s functions can be calculated using Kω, which is a library of the shifted Krylov subspace method. It is possible to perform simulations for real-time evolution from ver. 3.0.
i-PI is a universal force engine interface written in Python, designed to be used together with an ab-initio (or force-field based) evaluation of the interactions between the atoms. This application includes a large number of sophisticated methods such as replica exchange molecular dynamics (REMD) and path integral molecular dynamics (PIMD). Inter-atomic forces can be computed by using external codes such as CP2K, Quantum ESPRESSO and LAMMPS.
An application for data analysis of X-ray absorption fine structure (XAFS). By interactive operation using a command line, experimental data of XAFS can be analyzed by various analysis methods. This application also supports various useful functions such as high-speed Fourier analysis, fitting in the radial/k-space coordinates, and data plotting.
A C++ library for implementing a tensor product wavefunction method to simulate many-body electron systems. This library provides a useful environment for simple definition of tensors in programs, and supports functions of linear algebras and quantum number conservation needed in a tensor network method. This library keeps excellent flexibility and efficiency in maintenance, and can easily make a solver of one-dimensional electron systems such as density-matrix renormalization group (DMRG).
Payware for ab initio quantum chemical calculation. This application performs high-speed quantum chemical calculation based on the density functional, Hartree-Fock theory, and MP2 theories. It can perform structure optimization, spectrum analysis, evaluation of acid dissociation constants, and so on. It can treat excited states by using TDDFT and CIS. Maestro, an application for visualization produced by the same developer, provides a useful interface for Jaguar.
An application for first-principles calculation by the joint-DFT method based on a plane-wave basis. By implementation of the joint-DFT method, this application realizes a good convergence for electronic state calculation of molecules in liquid, particular for charged systems. This application is written by C++11, and supports GPU calculation by CUDA. This application also supports diffusive Monte Carlo simulation in cooperation with CASINO.