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.
CONQUEST is a linear-scaling DFT (Density Functional Theory) code based on the density matrix minimization method. Since its computational cost, for both memory and computational costs, is only proportional to the number of atoms N of the target systems, the code can employ structure optimization or molecular dynamics on very large-scale systems, including more than hundreds of thousands of atoms. It also has high parallel efficiency and is suitable for massively parallel calculations.
STATE is a first-principles plane-wave pseudo-potential code. It provides electronic state calculations and molecular dynamics simulations. This code is suitable for simulating chemical reactions at solid surfaces and solid–liquid interfaces, i.e., It is able to investigate reaction paths and activation barriers of chemical processes at interfaces. It can also include Van der Waals corrections to conventional density functional theory.
An open-source application for first-principles molecular dynamics simulation based on pseudo-potential and plane-wave basis set. This application enables accurate molecular dynamics by density functional theory and Car-Parrinello method. It also supports structure optimization, Born-Oppenheimer molecular dynamics, path-integral molecular dynamics, calculation of response functions, the QM/MM method, and excited-state calculation.
An open-source 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. Even though this application is freeware, it succeeds in maintaining high-quality and high-performance codes by active development, and has a number of world-wide users. It histrically shares core programs with GAMESS-UK.
An open-source program package for numerical diagonalization of quantum spin systems. The FORTRAN source programs are relatively simple and highly readable, and it can be applied to various quantum spin systems by modifying the main routine. Both the Lanczos and the inverse iteration methods are implemented for calculation of eigenvalues and eigenvectors, as well as correlation functions. Can be also used for diagonalization problems of general sparse matrices.
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 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.
A C++ library for implementing a tensor product wavefunction method to simulate many-body electron systems. This library provides a useful environment for simple definition of tensors in programs, and supports functions of linear algebras and quantum number conservation needed in a tensor network method. This library keeps excellent flexibility and efficiency in maintenance, and can easily make a solver of one-dimensional electron systems such as density-matrix renormalization group (DMRG).
An open-source solver for the impurity problem based on the continuous-time quantum Monte Carlo method. Imaginary-time Green’s functions of the impurity Anderson model and the effective impurity model in the dynamical mean-field approximation can be calculated with high speed by using an efficient Monte Carlo algorithm. The main programs are written by C++, and can be called from Python scripts.