A tool for generating wavevector paths in band calculations of solids. It identifies high-symmetry points in reciprocal space based on the symmetry of the crystal and provides a standardized “path” connecting them. It supports various crystal structure formats (such as POSCAR and CIF) and is compatible with many electronic structure calculation software (e.g., VASP, Quantum ESPRESSO, ABINIT). A web-based interface is also available.
DIRAC (“Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations”) is a comprehensive software package designed for performing relativistic quantum chemistry calculations on molecular systems. It supports all-electron treatments and accommodates a range of approaches, from fully relativistic four-component calculations to non-relativistic approximations.
A graphical user interface (GUI) program for pre- and post-processing for the DFT package SIESTA. It allows visualizing band structures and density of states obtained by SIESTA and editing atom configurations. Structure data can also be output in input file formats compatible with other DFT packages such as VASP, CRYSTAL, and Quantum ESPRESSO.
Photo-excited electron dynamics simulator based on time-dependent density functional theory using real-time, real-space grids. It can perform calculations of linear photo-response and nonlinear photo-response to pulse radiation in a variety of systems including isolated systems, periodic systems, interfaces/surfaces, etc. It can perform massively parallel calculations in systems consisting of thousands of atoms, and it can also perform multiscale simulation of electron-electromagnetic field-coupled dynamics.
Open-source package for first-principles calculation based on pseudo-potential and plane-wave basis. This package performs various electronic-state calculation by density functional theory such as band calculation of solids, and structure optimization of surfaces/interfaces. Detailed tutorials and documents are well prepared in this package, and many physical quantities including chemical reaction and lattice vibration can be obtained easily.
An open-source application for first-principles calculation based on pseudopotential and wavelet basis. Electronic state calculation of massive systems is performed with high accuracy and high efficiency by using adaptive mesh. Parallel computing by MPI, OpenMP, and GPU is also supported.
AkaiKKR is a first-principles all-electron code package that calculates the electronic structure of condensed matters using the Green’s function method (KKR). It is based on the density functional theory and is applicable to a wide range of physical systems. It can be used to simulate not only periodic crystalline solids, but also used to calculate electronic structures of impurity systems and, by using the coherent potential approximation (CPA), random systems such as disordered alloys, mixed crystals, and spin-disordered systems.
An open-source application for the first-principles calculation by the all-electron calculation method based on plane wave bases. This application can perform electronic state calculation by the density functional theory (DFT). This appication also supports the LDA+U method, treatment of spin-orbit interaction and noncolinear magnetism, the GW approtimation, and downfolding by the constraint RPA method.
An open-source program package for first-principles calculation based on a mixed augmented plane wave method (the PMT method). For various physical systems, this package performs electronic structure calculation and structure optimization by LDA, GGA, LDA+U and so on. It further can treat quasi-particle excitation with high accuracy by the quasi-particle self-consistent GW method. It implements several original methods not included in other program packages, and is maintained by the version control system, Git.
An open-source application for the first-principles calculation by the all-electron calculation method based on plane wave bases. In addition to standard methods (LDA, GGA, etc.), the LDA+U method, treatment of spin-orbit interaction (noncolinear magnetism), and calculation of phonons are supported. Hybrid parallel computing by OpenMP and MPI is also supported.