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.
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 application for quantum chemical calculation based on DFTB (Density Functional based Tight Binding). This application performs structure
optimization and molecular dynamics by the DFTB force field as well as ordinary energy calculation, and implements parallel computing by OpenMP. A tool for visualization of molecular orbitals and an extended versions supporting MPI parallel computation or electron transport calculation by the nonequilibrium Green’s function method are also
available.
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 application for ab initio quantum chemical calculation. This application can calculate molecular structures, chemical reactivity, frequency analysis, electron spectrum, and NMR spectrum with high accuracy. It implements the density functional theory, the Hartree-Fock(HF) method as well as recently developed methods such as the post-HF correlation method. It also has GUI for molecular modeling and a tool for preparation of input files.
Tool for performing analytical continuation for many-body Green’s functions by using the maximum entropy method. From the data of the Green functions on the imaginary axis, users can obtain the values of the Green’s functions on the real axis. This tool supports the several different Green’s functions (Bozonic, Fermionic, anomalous, etc.).
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.
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.
An application for ab initio quantum chemical calculation. This application performs electronic structure calculation of molecules by the Hartree-Fock, density functional, the many-body perturbation, configuration interaction theories, and so on. While this application is a derivative of GAMESS-US for specific use of Intel compatible CPU, it does not include recently developed calculation methods such as the CC and FMO methods.
Code for unfolding first-principles electronic energy bands calculated using supercells into the corresponding primary-cell Brillouin zone. It uses maximally-localized Wannier functions calculated using Wannier90.