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• W2320842593 abstract "We present an approach to accurately construct the few-state model Hamiltonians for singlet fission processes on the basis of an ab initio electronic structure method tailored to dimer wave functions, called an active space decomposition strategy. In this method, the electronic structure of molecular dimers is expressed in terms of a linear combination of products of monomer states. We apply this method to tetracene and pentacene, using monomer wave functions computed by the restricted active space (RAS) method. Near-exact wave functions are computed for π-electrons of dimers that contain up to 7 × 1012 electronic configurations. Our product ansatz preserves the diabatic picture of the minimal dimer model, allowing us to accurately identify model Hamiltonians. The wave functions obtained from the model Hamiltonians account for more than 99% of the total wave functions. The resulting model Hamiltonians are shown to be converged with respect to all the parameters in the model, and corroborate previously reported coupling strengths." @default.
• W2320842593 created "2016-06-24" @default.
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• W2320842593 creator A5065925491 @default.
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• W2320842593 date "2014-06-06" @default.
• W2320842593 modified "2023-10-14" @default.
• W2320842593 title "Model Hamiltonian Analysis of Singlet Fission from First Principles" @default.
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• W2320842593 doi "https://doi.org/10.1021/jp505082a" @default.
• W2320842593 hasPublicationYear "2014" @default.
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