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Indexed by:期刊论文

Date of Publication:2012-10-22

Journal:CHEMICAL PHYSICS LETTERS

Included Journals:SCIE、EI、Scopus

Volume:550

Page Number:94-98

ISSN No.:0009-2614

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. (c) 2012 Elsevier B.V. All rights reserved.