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• W2023682499 abstract "We identify excitonic confinement in one-dimensional molecular chains (i.e., polyacetylene and ${mathrm{H}}_{2}$) as the main driving force for the saturation of the chain polarizability as a function of the number of molecular units. This conclusion is based on first principles time-dependent density-functional theory calculations using a recently developed exchange-correlation kernel that accounts for excitonic effects. The failure of simple local and semilocal functionals is shown to be linked to the lack of memory effects, spatial ultranonlocality, and self-interaction corrections. These effects get smaller as the gap reduces, in which case such simple approximations do perform better." @default.
• W2023682499 created "2016-06-24" @default.
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• W2023682499 date "2008-09-24" @default.
• W2023682499 modified "2023-09-23" @default.
• W2023682499 title "Optical Saturation Driven by Exciton Confinement in Molecular Chains: A Time-Dependent Density-Functional Theory Approach" @default.
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• W2023682499 doi "https://doi.org/10.1103/physrevlett.101.133002" @default.
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