Simplified DFT methods for consistent structures and energies of large systems.

摘要: Kohn-Sham density functional theory (DFT) is routinely used for the fast electronic structure computation of large systems and will most likely continue to be method choice generation reliable geometries in foreseeable future. Here, we present a hierarchy simplified DFT methods designed consistent structures non-covalent interactions with particular focus on molecular crystals. The covered are minimal basis set Hartree-Fock (HF-3c), small screened exchange hybrid (HSE-3c), generalized gradient approximated evaluated medium-sized (B97-3c), all augmented semi-classical correction potentials. We give an overview design, comprehensive evaluation established benchmark sets lattice energies crystals, highlight some realistic applications organic crystals several hundreds atoms primitive unit cell.