A tool for performing quantum many-body simulations based on dynamical mean-field theory. In addition to predefined models, one can construct and solve an ab-initio tight-binding model by using wannier 90 or RESPACK. We provide a post-processing tool for computing physical quantities such as the density of state and the momentum resolved spectral function. DCore depends on external libraries such as TRIQS and ALPSCore.
An application for data analysis of X-ray absorption fine structure (XAFS). Experimental data of XAFS can be analyzed by various analysis methods. This application supports various analysis functions (high-speed Fourier analysis, fitting in a radial coordinate or k-space, data plotting, etc.) based on IFEFFIT, and includes useful graphical user interface (GUI).
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
An open source application to simulate crystal structures and to calculate and refine against diffraction pattern and the pair distribution function. A special emphasis placed is on the simulation of materials with disorder and the package provides many tools to create and distribute defects throughout the crystal. Another strong feature is the simulation of nanoparticles.