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论文类型： 期刊论文

发表时间： 2012-10-22

发表刊物： CHEMICAL PHYSICS LETTERS

收录刊物： SCIE、EI、Scopus

卷号： 550

页面范围： 94-98

ISSN号： 0009-2614

摘要： 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.