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• W2010679523 startingPage "014107" @default.
• W2010679523 abstract "Polarizabilities and second hyperpolarizabilities of polyacetylene and a hydrogen chain are evaluated by density functional theory (DFT) using a hybrid generalized gradient approximation functional with correct long-range electron-electron interactions. The well known catastrophic overestimate of the hyperpolarizabilities for molecular systems of enhanced length is corrected by the two-electron repulsion operator decomposition technique, integrating the distance-dependent nonlocal exchange effects for long-range interaction, while neither the asymptotically corrected exchange functional for long-range interaction nor ordinary hybrid methods seem to be capable of overcoming the serious drawback of the DFT in polarizability/hyperpolarizability evaluation." @default.
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• W2010679523 date "2007-01-07" @default.
• W2010679523 modified "2023-10-16" @default.
• W2010679523 title "Polarizability and second hyperpolarizability evaluation of long molecules by the density functional theory with long-range correction" @default.
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• W2010679523 doi "https://doi.org/10.1063/1.2428291" @default.
• W2010679523 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17212490" @default.
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