An open-source application for first-principles molecular dynamics based on a pseudopotential method using plane bases. This application can perform electronic-state calculation and molecular dynamics employing the Car-Parrinello method. It implements MPI parallelization, which enables us to perform efficient parallel computing in various environments including large-scale parallel computers. The program is written in C++, and is distributed in source form under the GPL license.
QMAS is an ab-initio electronic-structure computational code package based on the projector augmented-wave (PAW) with a plane wave basis set. It computes electronic states and various physical properties efficiently with high precision for a wide range of physical systems. It provides geometry optimization, electronic states in a static magnetic field, permittivity distribution at the atomic-scale, energy and stress distribution, positron annihilation parameters, and so forth.
Open-source program for first-principles calculation based on pseudo-potential and plane-wave basis. This package performs electronic-state calculation with high accuracy based on density functional theory. In addition to basic-set programs, many core-packages and plugins are included. This package can be utilized for academic research and industrial development, and also supports parallel computing.
Code for unfolding first-principles electronic energy bands calculated using supercells into the corresponding primary-cell Brillouin zone. It uses maximally-localized Wannier functions calculated using Wannier90.
RSDFT is an ab-initio program with the real-space difference method and a pseudo-potential method. Using density functional theory (DFT), this calculates electronic states in a vast range of physical systems: crystals, interfaces, molecules, etc. RSDFT is suitable for highly parallel computing because it does not need the fast Fourier transformation. By using the K-computer, this program can calculate the electronic states of around 100,000 atoms. The Gordon Bell Prize for Peak-Performance was awarded to RSDFT in 2011.
RSPACE is a first-principles code package based on a real-space finite-difference pseudo-potential method. It computes electronic states with high-speed and high precision in aperiodic systems of surfaces, solid interfaces, clusters, nanostructures, and so forth. It provides large-scale computing for semiconductor devices of nanostructure surface and interface reactions, calculation of transport properties in semi-infinite boundary conditions, and a massively parallel computing using the space partitioning method.
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.
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.
A comprehensive online database for materials science. It covers 3,000 kinds of property information (crystal structure, phase diagrams, thermophysical property data, etc.) and 290,000 kinds of material data and provides efficient information search for these data. A variety of analytics tools, including data integration, graphing and customizable data visualization, are also available.
STATE is a first-principles plane-wave pseudo-potential code. It provides electronic state calculations and molecular dynamics simulations. This code is suitable for simulating chemical reactions at solid surfaces and solid–liquid interfaces, i.e., It is able to investigate reaction paths and activation barriers of chemical processes at interfaces. It can also include Van der Waals corrections to conventional density functional theory.