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• W2050678421 abstract "The fundamental and optical gaps of relevant molecular systems are of primary importance for organic-based photovoltaics. Unfortunately, whereas optical gaps are accessible with time-dependent density functional theory (DFT), the highest-occupied -- lowest-unoccupied eigenvalue gaps resulting from DFT calculations with semi-local or hybrid functionals routinely and severely underestimate the fundamental gaps of gas-phase organic molecules. Here, we show that a range-separated hybrid functional, optimally tuned so as to obey Koopmans' theorem, provides fundamental gaps that are very close to benchmark results obtained from many-body perturbation theory in the GW approximation. We then show that using this functional does not compromise the possibility of obtaining reliable optical gaps from time-dependent DFT. We therefore suggest optimally tuned range-separated hybrid functionals as a practical and accurate tool for DFT-based predictions of photovoltaically relevant and other molecular systems." @default.
• W2050678421 created "2016-06-24" @default.
• W2050678421 creator A5028125806 @default.
• W2050678421 creator A5054788297 @default.
• W2050678421 creator A5090912115 @default.
• W2050678421 date "2011-08-12" @default.
• W2050678421 modified "2023-10-12" @default.
• W2050678421 title "Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional" @default.
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• W2050678421 doi "https://doi.org/10.1103/physrevb.84.075144" @default.
• W2050678421 hasPublicationYear "2011" @default.
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