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• W3094792802 abstract "We develop time-dependent vibrational coupled cluster with time-dependent modals (TDMVCC), where an active set of one-mode basis functions (modals) is evolved in time alongside coupled-cluster wave-function parameters. A biorthogonal second quantization formulation of many-mode dynamics is introduced, allowing separate biorthogonal bases for the bra and ket states, thus ensuring complex analyticity. We employ the time-dependent bivariational principle to derive equations of motion for both the one-mode basis functions and the parameters describing the cluster (T) and linear de-excitation (L) operators. The choice of constraint (or gauge) operators for the modal time evolution is discussed. In the case of untruncated cluster expansion, the result is independent of this choice, but restricting the excitation space removes this invariance; equations for the variational determination of the constraint operators are derived for the latter case. We show that all single-excitation parts of T and L are redundant and can be left out in the case of variationally determined constraint-operator evolution. Based on a pilot implementation, test computations on Henon-Heiles model systems, the water molecule, and a reduced-dimensionality bi-thiophene model are presented, showing highly encouraging results for TDMVCC. It is demonstrated how TDMVCC in the limit of a complete cluster expansion becomes equivalent to multiconfiguration time-dependent Hartree for the same active-space size. Similarly, it is discussed how TDMVCC generally gives better and more stable results than its time-independent-modals counterpart, while equivalent results are obtained for complete expansions and full one-mode basis sets." @default.
• W3094792802 created "2020-11-09" @default.
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• W3094792802 date "2020-11-07" @default.
• W3094792802 modified "2023-09-28" @default.
• W3094792802 title "Time-dependent vibrational coupled cluster with variationally optimized time-dependent basis sets" @default.
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• W3094792802 doi "https://doi.org/10.1063/5.0024428" @default.
• W3094792802 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33167625" @default.
• W3094792802 hasPublicationYear "2020" @default.
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