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• W1536676876 endingPage "034106" @default.
• W1536676876 startingPage "034106" @default.
• W1536676876 abstract "A novel formulation of time-dependent density functional theory (TDDFT) is derived, based on non-orthogonal, absolutely-localized molecular orbitals (ALMOs). We call this approach TDDFT(MI), in reference to ALMO-based methods for describing molecular interactions (MI) that have been developed for ground-state applications. TDDFT(MI) is intended for efficient excited-state calculations in systems composed of multiple, weakly interacting chromophores. The efficiency is based upon (1) a local excitation approximation; (2) monomer-based, singly-excited basis states; (3) an efficient localization procedure; and (4) a one-step Davidson method to solve the TDDFT(MI) working equation. We apply this methodology to study molecular dimers, water clusters, solvated chromophores, and aggregates of naphthalene diimide that form the building blocks of self-assembling organic nanotubes. Absolute errors of 0.1-0.3 eV with respect to supersystem methods are achievable for these systems, especially for cases involving an excited chromophore that is weakly coupled to several explicit solvent molecules. Excited-state calculations in an aggregate of nine naphthalene diimide monomers are ∼40 times faster than traditional TDDFT calculations." @default.
• W1536676876 created "2016-06-24" @default.
• W1536676876 creator A5052766760 @default.
• W1536676876 creator A5055280461 @default.
• W1536676876 date "2015-07-17" @default.
• W1536676876 modified "2023-10-16" @default.
• W1536676876 title "An efficient and accurate approximation to time-dependent density functional theory for systems of weakly coupled monomers" @default.
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• W1536676876 doi "https://doi.org/10.1063/1.4926837" @default.
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• W1536676876 hasPublicationYear "2015" @default.
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