Structures and lattice energies of molecular crystals using density functional theory: Assessment of a local atomic potential approach

Abstract

Lattice parameters and lattice energies of twelve selected molecular crystals are computed by using density functional theory (DFT) with different treatments of dispersion correction, including the local atomic potential (LAP) and three popular DFT-D methods. Inclusion of LAPs improves the description of intermolecular interactions in molecular crystals over standard DFT calculations. The DFT+LAP approach provides accurate structural parameters and lattice energies that are comparable to the PBE-Grimme scheme. Our results suggest that the DFT+LAP approach is a promising alternative for efficient and accurate quantum simulations on molecular crystals and other systems involving noncovalent interactions.