Kats, Daniel and Usvyat, Denis and Schuetz, Martin (2011) Second-order variational coupled-cluster linear-response method: A Hermitian time-dependent theory. PHYSICAL REVIEW A, 83 (6): 062503. ISSN 1050-2947, 1094-1622
Full text not available from this repository. (Request a copy)Abstract
The formalism is presented for the linear response of a time-dependent (TD) variational coupled cluster (VCC), truncated according to Moller-Plesset perturbation theory, i.e., a TD-VCC[n] linear response, where n denotes the order of the corresponding quasienergy with respect to the fluctuation potential. The resulting eigenvalue problem determining the excitation energies is Hermitian and of the simple Tamm-Dancoff form. The VCC[1] excitation energies are equivalent to those of the configuration-interaction singles (CIS) model, while the Casida equation for the TD-Hartree-Fock approach is an approximation to it. The TD-VCC[2] response, the lowest-order method including electron correlation, is discussed in detail and the relations to other second-order methods, such as the CC2 linear response and the algebraic diagrammatic construction at second order [ADC(2)] are explored.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ELECTRONIC EXCITED-STATES; POLARIZATION PROPAGATOR; PERTURBATION-THEORY; LARGE MOLECULES; CONFIGURATION-INTERACTION; TRANSITION-PROBABILITIES; EXCITATION-ENERGY; EQUATION; MODEL; CC2; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > PD Dr. Denis Usvyat |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 09 Jun 2020 07:07 |
| Last Modified: | 09 Jun 2020 07:07 |
| URI: | https://pred.uni-regensburg.de/id/eprint/20672 |
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