An application for first-principles calculation by the joint-DFT method based on a plane-wave basis. By implementation of the joint-DFT method, this application realizes a good convergence for electronic state calculation of molecules in liquid, particular for charged systems. This application is written by C++11, and supports GPU calculation by CUDA. This application also supports diffusive Monte Carlo simulation in cooperation with CASINO.
An open-source application for general-purpose quantum chemical calculation, laying emphasis on excited states and time evolution. It is based on time-dependent density functional theory (TDDFT) and the QM/MM calculation. It enables efficient massive parallel computing up to one hundred thousands processes. It supports the relativistic effect and offers the basis choice between the Gaussian basis and the plane-wave basis.
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.
An application for structure prediction based on the genetic algorithm. This application can predict the structure and composition of stable phase of crystals, molecules, atomic clusters, and so on by using first-principles calculation and molecular dynamics. This application implements interfaces with various programs such as VASP, LAMMPS, MOPAC, GULP, JDFTx, etc, and runs efficiently on parallel computing architectures.
An application for ab initio quantum chemical calculation. This application performs electronic structure calculation of molecules by the Hartree-Fock, density functional, many-body perturbation, configuration interaction theories, and so on. This application is free only for academic use in United Kingdom. Although it histrically shares core programs with GAMESS-US, different functions have been added in later development.
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.
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 open-source application of first-principles calculation for the electronic structure, using the KKR method, a variant of Green’s function method. It is based on the density functional theory and is applicable to crystals and surfaces. The coherent potential approximation (CPA) is adopted, so it can handle not only periodic systems, but also disordered alloys. It can also handle spin-orbit interaction and non-collinear magnetism.
AkaiKKR is a first-principles all-electron code package that calculates the electronic structure of condensed matters using the Green’s function method (KKR). It is based on the density functional theory and is applicable to a wide range of physical systems. It can be used to simulate not only periodic crystalline solids, but also used to calculate electronic structures of impurity systems and, by using the coherent potential approximation (CPA), random systems such as disordered alloys, mixed crystals, and spin-disordered systems.
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.