AMULET is a collection of tools for a first principles calculation of physical properties of strongly correlated materials. It is based on density functional theory (DFT) combined with dynamical mean-field theory (DMFT). Users can calculate physical properties of chemically disordered compounds and alloys within CPA+DMFT formalism.
ChemSpider is a free chemical structure database that provides fast access to over 100 million structures, properties, and related information, and is operated by the Royal Society of Chemistry.
By integrating and linking compounds from hundreds of high-quality data sources, ChemSpider makes it easy to find chemical data from diverse data sources that are freely available for online searching. Users can also add and manage data in a wikipedia-like fashion. Meanwhile, manual curation by the Royal Society of Chemistry continuously improves data quality.
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 all-electron calculations. In addition to ground-state energy and forces on atoms obtained by density functional theory, it focuses on investigation of excited state properties using time-dependent density functional theory as well as many-body perturbation theory. It is parallelized using MPI and is also optimized for multithreaded math libraries such as BLAS and LAPACK.
BerkeleyGW is an open-source program package to calculate quasi-particle spectrum and optical responses from mean-field result by using GW approximation and Bethe-Salpeter equation. This is compatible with output files of many commonly used DFT codes such as Quantum ESPRESSO.
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.
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
available.
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 quantum chemical calculation based on the density-matrix renormalization group (DMRG). For systems with a number of atomic orbitals, low-lying energy eigenvalues can be calculated in high accuracy of order of 1kcal/mol. This application is suitable especially to calculation of multi-orbital systems with one-dimensional topology such as chain-like or circular-like configuration of orbits.
An open-source application for simulation based on the density-matrix renormalization group (DMRG). This application can perform high-speed calculation of low-dimensional quantum systems with high accuracy. It implements generic programming techniques in the C++ language, and can easily extend simulation to new models and geometries. It is developed putting emphasis on user-friendly interfaces and low dependences on environments.