An application for first-principles calculation based on all-electron calculation using atomic bases. This application can perform accurate electronic-state calculation for various physical systems. It supports a number of functional sets including hybrid functionals, and can support relativistic effects, many-body perturbation methods, and the GW method. It can treat over 100 elements, and keeps high efficiency in parallel calculation from a desktop machine to a high-performance parallel computer up to 10,000 CPUs.
WannierTools is an open-source software package for investigation of novel topological materials. This code works in the tight-binding framework, which can be generated by another software package Wannier90. Users can perform calculations of the Wilson loop, positions of Weyl/Dirac points, nodal line structures, andthe Berry phase around a closed momentum loop and Berry curvature in a part of the Brillouin zone.
Program package for first-principles calculation based on all-electron calculation method and augmented plane-wave basis. This package performs electronic-state calculation such as band calculation of solids, structure optimization, first-principles molecular dynamics, and so on. All-electron method, which treats core electrons, improves accuracy in calculation compared with pseudo-potential method, and enables us to obtain chemical shifts related to core electrons. This payware can be used by making a contract with the developer.
An open-source application for evaluating superconducting gaps from resutls of the first-principles calculation by Quantum ESPRESSO. By calculating electron-phonon interaction and screened Coulomb interaction from the first-principles calculation, superconducting gaps can be obtained from the gap equation. Quasiparticle densities of states and ultrasonic attenuation rates can also be calculated.
An application for analysis of extended X-ray absorption fine structure (EXAFS) based on the multiple scattering theory. This application implements relativistic self-consistent calculation using the muffin-tin approximation to evaluate atomic phase shift including effect of neighboring atoms. Spectra with any number of edges can be treated simultaneously. Complex background multi-electron excitation can also be evaluated.
An open-source application for first-principles calculation based on pseudo- potential and real-space basis. It performs electronic-state calculation such as band calculation of solids and structure optimization for a variety of physical systems. The method of time-dependent density functional theory (TDDFT) is implemented, which allows simulation of dynamical phenomena with real-time evolution of electronic states, such as chemical reaction and electronic response to time-dependent external fields. Comes with detailed tutorials and comprehensive manuals.
An open-source application for first-principles calculation based on the PAW method. By utilizing real-space or atom-localized basis sets, this application performs electronic structure calculation based on the density functional theory as well as the GW approximation. Simulations are set up using the interface provided by Atomic Simulation Environment (ASE). The code is written in C and python, and is available under GPL.
Software for first-principles calculation based on pseudo-potential and plane-wave basis. This software performs electronic-state calculation of various systems by density functional theory, and can treat structure optimization, excited-state analysis, and so on. This software can be applied to many physical phenomena such as catalysis reaction, calculation of phase diagram, etc. There are many users of this payware in the world.
Code for performing many-body calculations based on the GW method, BSE method, etc. starting from Kohn-Sham wave functions obtained using density functional theory. The code relies on wave function output from either abinit or Quantum Espresso. A python interface, Yambo-py, is also under development.
z-Pares is an app for obtaining the eigenvalues and eigenvectors for general sparse matrices using the contour integrals in the complex plane, i.e., Sakurai-Sugiura method. z-Parels is written in fortran 90/95 and supports the large scale parallelization via the two-level MPI distributed parallelism.