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.
An open-source application for simulation of low-dimensional interacting electron models based on density-matrix renormalization group (DMRG). For effective models of one-dimensional quantum systems and impurity systems, this application can treat not only physical quantities of ground states but also time evolution and finite-temperature physical quantities. The program is coded in C++, and can be called from MATLAB scripts.
An open-source application for the phase-field simulations. This application treats many kinds of problems in materials science such as determination of phase diagrams, crystal growing, small structures accompanied by first-order transition, and so on. Its source code is open under the GPL, and is developed putting emphasis on its flexibility in the C++ language.
A program package for electronic state calculations based on two-component relativistic quantum chemical theories. Several schemes and algorithms, which are specialized in calculations of molecules containing heavy elements, have been implemented. Single-point energies for ground and excited states, geometry optimizations, and molecular properties are available. Furthermore, the package can perform accurate calculations for molecules including many heavy atoms such as metal clusters with practical computational cost.
Libxc is an library for exchange-correlation functions in the density functional theory. This has been developed for the purpose that well-tested exchange-correlation functions can be easily used in any DFT codes. In Libxc, users can find several types of exchange-correlation functions: LDA, GGA, hybrid-GGA, and meta-GGA.
Kω implements large-scale parallel computing of the shifted Krylov subspace method. Using Kω, dynamical correlation functions can be efficiently calculated. This application includes a mini-application for calculating dynamical correlation functions of quantum lattice models such as the Hubbard model, the Kondo model, and the Heisenberg model in combination with the quantum lattice solver of quantum many-body problems, HΦ.
An application for structure prediction based on the evolutionary algorithm. From an input of the atomic position in a unit cell and possible elements at each atomic position, this application predicts the stable structure and composition from the first-principles calculation and molecular dynamics in combination with the evolutionary algorithm. This application is written in Python, and uses Quantum ESPRESSO and GULP as an external program.
An open source application implementing path-integral Monte Carlo method based on Stochastic Green function method. Finite temperature calculation of extended Bose Hubbard model and Heisenberg model with finite field can be treated. JSON and YAML formats are adopted for data I/O.
Fortran codes for computing the specified k-th eigenvalue and eigenvector for generalized symmetric definite eigenvalue problems. Sylvester’s law of inertia is employed as the fundamental principle in computations, and the sparse direct linear solver (MUMPS) is used in the main routine. By inputting Hamiltonian and its overlap matrices, user can compute electron’s energy and its wave function in the specified k-th energy level.
This software is for constructing inter-atomic force fields that mostly fit the results of ab-initio calculations, using multi-canonical molecular dynamic simulations. Various potential functions such as silicon, ionic crystal, and water have been pre-installed, and the user’s potential function can also be used. The default ab initio calculation solver is xTAPP and other calculation libraries are also applicable.