An application for the Rietveld analysis used in X-ray and neutron diffraction experiments. This application determines lattice constants and atomic coordinates from X-ray and neutron diffraction data on powder samples by pattern fitting based on the maximum entropy method (MEM). It can also analyze materials with random atomic configuration effectively. It supports Windows and Mac OS, and is still being developed actively.
A sparse-modeling tool for computing the spectral function from the imaginary-time Green function. It removes statistical errors in quantum Monte Carlo data, and performs a stable analytical continuation. The obtained spectral function fulfills the non-negativity and the sum rule. The computation is fast and free from tuning parameters.
An open-source application for evaluating superconducting gaps from resutls of the first-principles calculation by Quantum ESPRESSO. By calculating electron-phonon interaction and screened Coulomb interaction from the first-principles calculation, superconducting gaps can be obtained from the gap equation. Quasiparticle densities of states and ultrasonic attenuation rates can also be calculated.
An application for evaluating thermodynamic quantities and phase diagrams of alloys and compounds. This application can calculate thermal-equilibrium phase diagrams and thermodynamic quantities of alloys and compounds in combination with databases, and can be utilized for evaluation and prediction of physical properties in materials science and metallurgy. It supports various models of thermodynamics, and also includes useful tools for plotting phase diagrams.
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.
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.
A package including patches and scripts for adding transition-state calculation to the first-principles calculation application VASP. This package adds new functions to VASP such as calculation of reaction paths, transition-state structures, and rate constants, as well as a set of scripts for setting up calculations and analyzing results. A program for the Bader analysis for atomic charge assignment is also included.
A program for generating maximally-localized Wannier functions from results of first-principles calculation. This program supports Quantum Espresso, abinit, SIESTA, FLEUR, Wien2k, and VASP. It can also calculate electrical conductivity and material properties related to the berry phase from the obtained MLWFs.
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).
Analytical tool to calculate the Z2 topological number or Chern number from given band structures, which are derived from first-principles calculations or tight-binding Hamiltonians. The topological numbers are calculated from the evolution of Wannier charge center and this method is applicable to the systems without inversion symmetries.