A Boltzmann transport equation solver for calculating lattice thermal conductivity based on phonon information obtained from first-principles calculations. It takes into account three-phonon interactions and enables first-principles analysis of thermal transport properties in solids, including anisotropic crystals, complex structures, and those containing defects. Tutorials and input-support tools are also provided. A tool for calculating third-order force constants (thirdorder.py) is also available on the same website.
A Python package and graphical user interface for extracting structural order in materials. From atomic structure data, it can extract various structural features such as polyhedra, rings, and cavities. It can also be used to calculate pair distribution functions and angular distributions, as well as structure factors obtained from neutron diffraction and X-ray diffraction.
A library related to the symmetry of crystal structures. By providing a crystal structure, Spglib can detect information related to the symmetry of the structure, such as symmetry operations, a space group and a primitive cell. It can also generate irreducible wave numbers. Spglib is written in C, but various interfaces are available, including Python, Fortran, and Rust.
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 obtaining maximally localized Wannier functions (MLWFs) from the results of first-principles calculation applications. It supports Quantum ESPRESSO, ABINIT, SIESTA, FLEUR, Wien2k, and VASP. The package also includes tools for evaluating physical properties such as electronic transport and thermoelectric characteristics (via BoltzWann), as well as Berry phases.