A tool for performing Bader analysis of assigning electron density of molecules and solids to individual atoms. Binaries for Linux and Mac OS X, as well as source code is provided under the GPL. The code is written in fortran90, and can handle charge density data in VASP CHGCAR and Gaussian Cube formats.
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.
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 quantum chemical calculation. This package implements various methods for quantum chemical calculation such as Hartree-Fock approximation, density functional theory, coupled-cluster method, and CI (configuration interaction) method. The package is written in C++, and provides API for Python, by which users can perform for preparation of setting and execution of calculation.
An application for prediction of stable and metastable structures from a chemical composition. For prediction of structures, this application combines the first-principles calculation by external packages (VASP, GULP, siesta, Quantum Espresso, STM4, CP2k, etc.) with various efficient algorithms such as the evolutionary algorithm.
It can be applied to prediction of, e.g., structure of crystals under extreme pressure, nanoparticles, and surface reconstruction.
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.
An application for prediction of stable and metastable structures from a chemical composition. This application applies the revolutionary algorithm to structure prediction by using various external energy calculators (VASP, GULP, Quantum Espresso, CASTEP).
ALPS is a numerical simulation library for strongly correlated systems such as magnetic materials or correlated electrons. It contains typicalsolvers for strongly correlated systems: Monte Carlo methods, exact diagonalization, the density matrix renormalization group, etc. It can be used to calculate heat capacities, susceptibilities, magnetization processes in interacting spin systems, the density of states in strongly correlated electrons, etc. A highly efficient scheduler for parallel computing is another improvement.
※Related links are temporary changed due to the server maintenance for ALPS project.
An interface tool for combining first-principles calculation based on density functional theory (DFT) and TRIQS, the application for dynamical mean-field theory (DMFT). By combining Wien2k and TRIQS, self-consistent DFT+DMFT calculation can be realized by this tool. One-shot DFT+DMFT calculation using band structures obtained by other first-principles applications is also possible.
AMULET is a collection of tools for a first principles calculation of physical properties of strongly correlated materials. It is based on density functional theory (DFT) combined with dynamical mean-field theory (DMFT). Users can calculate physical properties of chemically disordered compounds and alloys within CPA+DMFT formalism.