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 first-principles calculation based on density functional theory (DFT) optimized for X-ray spectroscopy analysis. Theoretical prediction and data fitting for X-ray spectroscopy such as XANES(X-ray absorption fine structure), XMCD(X-ray magnetic circular dichroism), RXD(resonant X-ray diffraction) can be preformes. This application employs a fully relativistic LSDA calculation based on the finite element method, and also supports the LDA+U method and the TD-DFT calculation.
An open-source first-principles calculation library for pseudopotential and all-electron calculations. One of or a mixture of Gaussian and plane wave basis sets can be used. A lot of the development focuses on massively parallel calculations and linear scaling. The user can choose various calculation methods including density functional theory and Hartree-Fock.
Parsec is a DFT program package based on real space basis and norm-conserving pseudopotential.
An open-source application for micromagnetic simulation optimized for general-purpose computing on GPU. This application can calculate spatial distribution of magnetization with speed of more than 100 times compared with CPU calculation. This application can also treat the RKKY interaction, effect of spin injection, and Voronoi diagrams. It supports remote computing using its web-GUI system.
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 open-source application for first-principles calculation based on pseudo- potential and real-space basis. It performs electronic-state calculation such as band calculation of solids and structure optimization for a variety of physical systems. The method of time-dependent density functional theory (TDDFT) is implemented, which allows simulation of dynamical phenomena with real-time evolution of electronic states, such as chemical reaction and electronic response to time-dependent external fields. Comes with detailed tutorials and comprehensive manuals.
An open-source solver for the impurity problem based on the continuous-time quantum Monte Carlo method. Imaginary-time Green’s functions of the impurity Anderson model and the effective impurity model in the dynamical mean-field approximation can be calculated with high speed by using an efficient Monte Carlo algorithm. The main programs are written by C++, and can be called from Python scripts.
A C++ library for implementing a tensor product wavefunction method to simulate many-body electron systems. This library provides a useful environment for simple definition of tensors in programs, and supports functions of linear algebras and quantum number conservation needed in a tensor network method. This library keeps excellent flexibility and efficiency in maintenance, and can easily make a solver of one-dimensional electron systems such as density-matrix renormalization group (DMRG).
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.