All-atom simulation 'RESCU' using density functional theory.
Chemical calculation software / Optimized to obtain high-precision large-scale DFT solutions, covering all functionalities.
Ab initio simulations are achieved by discretizing the Kohn-Sham equations on real-space grids using plane waves or atomic orbitals. This high performance derives from numerical analysis, parallel design, and parallel implementation. Based on advanced numerical analysis and parallel implementation, a state-of-the-art general-purpose Kohn-Sham DFT package enables the prediction of material properties on small-scale computing clusters. In addition to standard electronic structure analysis, density functional perturbation theory is implemented, allowing for the calculation of various response functions such as polarizability, phonon band structures, and optical properties.
- Company：ヒューリンクス
- Price：Other
