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- W2040322246 abstract "We present a new fragment-based scheme to calculate the excited states of large systems without necessity of a Hartree-Fock (HF) solution of the whole system. This method is based on the implementation of the renormalized excitonic method [M. A. Hajj et al., Phys. Rev. B 72, 224412 (2005)] at ab initio level, which assumes that the excitation of the whole system can be expressed by a linear combination of various local excitations. We decomposed the whole system into several blocks and then constructed the effective Hamiltonians for the intra- and inter-block interactions with block canonical molecular orbitals instead of widely used localized molecular orbitals. Accordingly, we avoided the prerequisite HF solution and the localization procedure of the molecular orbitals in the popular local correlation methods. Test calculations were implemented for hydrogen molecule chains at the full configuration interaction, symmetry adapted cluster/symmetry adapted cluster configuration interaction, HF/configuration interaction singles (CIS) levels and more realistic polyene systems at the HF/CIS level. The calculated vertical excitation energies for lowest excited states are in reasonable accordance with those determined by the calculations of the whole systems with traditional methods, showing that our new fragment-based method can give good estimates for low-lying energy spectra of both weak and moderate interaction systems with economic computational costs." @default.
- W2040322246 created "2016-06-24" @default.
- W2040322246 creator A5023363049 @default.
- W2040322246 creator A5051482134 @default.
- W2040322246 creator A5062776395 @default.
- W2040322246 date "2012-01-13" @default.
- W2040322246 modified "2023-09-30" @default.
- W2040322246 title "A new fragment-based approach for calculating electronic excitation energies of large systems" @default.
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- W2040322246 doi "https://doi.org/10.1063/1.3675915" @default.
- W2040322246 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22260570" @default.
- W2040322246 hasPublicationYear "2012" @default.
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