Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 122, Issue 5, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1835956
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Density functional theory is in principle exact and includes also long-range interactions, such as the van der Waals interactions. These are, however, part of the exchange-correlation energy functional that needs to be approximated, and are absent in the local and semilocal standard implementations. Recently a density functional which includes van der Waals interactions for planar systems has been developed [Phys. Rev. Lett. 91, 126402 (2003)], which we show can be extended to provide a treatment of planar molecules. We use this functional to calculate binding distances and energies for dimers of three of the smallest polycyclic aromatic hydrocarbons (PAHs)-naphthalene, anthracene, and pyrene.(C) 2005 American Institute of Physics.
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