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.
A general-purpose open-source application for classical molecular dynamics simulation, distributed under the GPL license. This package can perform molecular dynamics calculation of various systems such as soft matters, solids, and mesoscopic systems. It can be used as a simulator of classical dynamics of realistic atoms as well as general model particles. It supports parallel computing through spatial divisions. Its codes are designed so that their modification and extension are easy.
Libtetrabz is a library which perform efficiently the Brillouin-zone integration in the electronic structure calculation in a solid by using the tetrahedron method.
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.
LIQ𝑈𝑖⏐〉is a software design architecture for quantum computing. It includes a programming language designed for quantum algorithms. By using LIQ𝑈𝑖⏐〉, users can design quantum circuits and perform simulations such as quantum teleportation and quantum chemistry.
An open-source application for all-electron first-principles calculation based on augmented plane-wave basis. It performs electronic-state calculation such as band calculation of solids and structure optimization. The all-electron method, which treats core electrons explicitly, improves accuracy compared with pseudo-potential methods. This package can also treat strong electronic correlations by combining electronic-state calculation with the dynamical mean-field approximation.
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.
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.
An open-source application for molecular dynamics to simulate biopolymers such as proteins and nuclear acids. This application can perform high-speed molecular dynamics simulation by hybrid parallel computing maintaining high-accuracy energy conservation. This application also support high-speed calculation of long-range interaction based on the particle mesh Ewald method. The code is released under GPL lisense.
A results database of first-principle calculation for material science. This database provides numerical data of crystal structures, band structures, thermodynamic quantities, phase diagrams, magnetic moments, and so on. This site is maintained by a research group of MIT, and has extensive data of materials related to lithium battery. In addition to a user interface based on web browsers, an http-based API is also provided to enable user-defined material screening. This database can be used without charge after registration.