An application for first-principles calculation based on the all-electron method. This application implements not only normal electronic state calculation (band calculation) but also a quasi-particle GW method for self-consistent (or one-shot) calculation of excitation spectrum and quasi-particle band. Combining with dynamical mean-field theory, self-consistent calculation including many-body effect can also be performed.
An open-source application for obtaining optimized many-body wavefunctions expressed by matrix product states (MPS). By using a second-generation density matrix renormalization group (DMRG) algorithm, many-body wave functions can be efficiently optimized. The quantum-chemical operators are represented by matrix product operators (MPOs), which provides flexibility to accommodate various symmetries and relativistic effects.
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.