Journal
CHEMICAL PHYSICS LETTERS
Volume 550, Issue -, Pages 94-98Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2012.09.017
Keywords
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Funding
- China by the National Natural Science Foundation of China [11174045]
- Fundamental Research Funds for the Central Universities of China [DUT12YQ05]
- Program for SCI@guoshi of CETV
- US by NSF [DMR-1104994, CBET-0853562]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1104994] Funding Source: National Science Foundation
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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.
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