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• W2023984170 abstract "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." @default.
• W2023984170 created "2016-06-24" @default.
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• W2023984170 date "2005-01-14" @default.
• W2023984170 modified "2023-09-23" @default.
• W2023984170 title "van der Waals interactions of polycyclic aromatic hydrocarbon dimers" @default.
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• W2023984170 doi "https://doi.org/10.1063/1.1835956" @default.
• W2023984170 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/15740305" @default.
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