An open-source application for first-principles calculation utilizing all-electron method. This application produces band structure and allows structure relaxation by high-accuracy electronic structure calculations based on linearized augmented plane wave (LAPW) method for a wide range of systems. It is suited to magnetic materials, and can deal with relativistic effects such as the spin-orbit interaction.
A python tool for generating symmetry-inequivalent supercell structures from a CIF file containing site occupancy information. SHRY can be used as a command-line tool as well as a module in a python script.
RESPACK is a first-principles calculation software for evaluating the interaction parameters of materials. It is able to calculate the maximally localized Wannier functions, the RPA response functions, and frequency-dependent electronic interaction parameters. RESPACK receives its input data from a band calculation using norm-conserving pseudopotentials with plane-wave basis sets. Utilities which convert a result of xTAPP or Quantum ESPRESSO to an input for RESPACK are prepared. The software has been used successfully for a wide range of materials such as metals, semiconductors, transition-metal compounds, and organic compounds. It supports OpenMP / MPI parallelization.
Open source software for constructing the Allegro potential model based on E(3)-equivariant graph neural networks and using the potential model for molecular dynamics simulations. The code depends on NequIP and can be run in a similar manner. Allegro scales better than NequIP since it doesn’t rely on message passing and the architecture is strictly local with respect to atom-wise environments.
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.
An application for first-principles calculation based on the all-electron method with localized bases. Compared with the standard all-electron method (the full-potential LAPW method), this application uses a less number of bases keeping accuracy of calculation, and realize high-speed electronic state calculation by the density functional method. This application also supports calculation for disordered structures by coherent potential approximation (CPA), relativistic effect, and the LSDA+U method.
First-principles software based on plane-wave basis and norm-conserving pseudopotential methods. Time-dependent DFT has been implemented. Users can perform real-time simulations for electron-ion dynamics under a time-dependent external field. Pseudopotentials with FPSEID21 format should be used, and those are downloadable from the website.
A first principles calculation program using all electron mixture based approach. It targets broad physical systems such as isolated systems, surfaces and interfaces, and crystals, and it calculates all electronic states from core electrons to valence electrons. It deals with calculation methods such as the GW method, and also deals with parallel calculations. It can execute with high accuracy molecular dynamics calculations for electronic excited states based on time dependent density functional theory.
Software tool for constructing interatomic potentials based on nonlinear atomic cluster expansion. It requires the user to either prepare a fitting dataset based on pandas and ASE, or it can automatically extract data from VASP calculation results. The obtained potentials can be used for molecular dynamics simulations using LAMMPS, and it also provides the capability to calculate extrapolation grades for on-the-fly active learning.