MODYLAS is a highly parallelized general-purpose molecular dynamics (MD) simulation program appropriate for very large physical, chemical, and biological systems. It is equipped most standard MD techniques including free energy calculations based on thermodynamic integration method. Long-range forces are evaluated rigorously by the fast multipole method (FMM) without using the fast Fourier transform (FFT) in order to realize excellent scalability. The program enables investigations of large-scale real systems such as viruses, liposomes, assemblies of proteins and micelles, and polymers. It works on ordinary linux machines, too.
Parallel C++ Library for tensor network methods. This library provides common operations, including tensor contraction and singular value decomposition and supports a similar interface as Numpy and Scipy in Python.
A collection of shell scripts for installing open-source applications and tools for computational materials science to macOS, Linux PC, cluster workstations, and major supercomputer systems in Japan. Major applications are preinstalled to the nation-wide joint-use supercomputer system at Institute for Solid State Physics, University of Tokyo by using MateriApps Installer.
Debian Live Linux System that contains OS, editors, materials science application software, visualization tools, etc. An environment needed to perform materials science simulations is provided as a one package. By booting up on VirtualBox virtual machine, one can start simulations, such as the first-principles calculation, molecular dynamics, quantum chemical calculation, lattice model calculation, etc, immediately.
An open-source application for pre- and post-processing for quantum chemistry calculation. This application can handle outputs from Gaussian, GAMESS, and MOPAC as well as the result of other applications via the Molden format. It supports many graphical interfaces such as Postscript, XWindows, VRML, and OpenGL, and performs visualization of molecular orbitals and electron density. It also produces animation videos of molecular vibration.
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 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.
Tool for performing analytical continuation for many-body Green’s functions by using the maximum entropy method. From the data of the Green functions on the imaginary axis, users can obtain the values of the Green’s functions on the real axis. This tool supports the several different Green’s functions (Bozonic, Fermionic, anomalous, etc.).
An open-source application for molecular modeling and visualization. This application supports data formats of Gaussian, GAMESS, ADF, and Molden, and has various options for drawing such as orbital, electron density, solvent accessible surface, van der Waals radii, and so on. It implements high-speed and high-quality rendering technology, and runs on Windows, Mac, and Linux.
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.