A first-principles simulation program based on the pseudopotential method utilizing Gaussian basis sets. It can perform simulations based on Hartree-Fock and density functional theories. It can be run under Unix/Linux, and also provides a simple GUI for Windows. Binaries are distributed for a fee, but users can first try the evaluation copy.
An open-source library for machine learning. Various functions on machine learning/deep learning are implemented in this package. Using flexible user-friendly description, various types of networks from simple to complex ones can be implemented. GPGPU parallel computation based on CUDA is also supported.
An open-source application for molecular simulations. This application supports various methods such as classical and ab initio molecular dynamics, path integral simulations, replica exchange simulations, metadynamics, string method, surface hopping dynamics, QM/MM simulations, and so on. A hierarchical parallelization between molecular structures (replicas) and force fields (adiabatic potentials) enables fast and efficient computation.
Elastic is a set of python routines for calculation of elastic properties of crystals (elastic constants, equation of state, sound velocities, etc.). It is implemented as a extension to the Atomic Simulation Environment (ASE) system. There is a script providing interface to the library not requiring knowledge of python or ASE system.
ALPS is a numerical simulation library for strongly correlated systems such as magnetic materials or correlated electrons. It contains typicalsolvers for strongly correlated systems: Monte Carlo methods, exact diagonalization, the density matrix renormalization group, etc. It can be used to calculate heat capacities, susceptibilities, magnetization processes in interacting spin systems, the density of states in strongly correlated electrons, etc. A highly efficient scheduler for parallel computing is another improvement.
※Related links are temporary changed due to the server maintenance for ALPS project.
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 open-source application for micromagnetic simulation optimized for general-purpose computing on GPU. This application can calculate spatial distribution of magnetization with speed of more than 100 times compared with CPU calculation. This application can also treat the RKKY interaction, effect of spin injection, and Voronoi diagrams. It supports remote computing using its web-GUI system.
Open-source program for first-principles calculation based on pseudo-potential and plane-wave basis. This package performs electronic-state calculation with high accuracy based on density functional theory. In addition to basic-set programs, many core-packages and plugins are included. This package can be utilized for academic research and industrial development, and also supports parallel computing.
An open source application to simulate crystal structures and to calculate and refine against diffraction pattern and the pair distribution function. A special emphasis placed is on the simulation of materials with disorder and the package provides many tools to create and distribute defects throughout the crystal. Another strong feature is the simulation of nanoparticles.