2011
DOI: 10.1002/qua.22578
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A “classical” trajectory driven nuclear dynamics by a parallelized quantum‐classical approach to a realistic model Hamiltonian of benzene radical cation

Abstract: ABSTRACT:We explore the workability of a parallelized algorithm of time-dependent discrete variable representation (TDDVR) methodology formulated by involving "classical" trajectories on each DOF of a multi-mode multi-state Hamiltonian to reproduce the population dynamics, photoabsorption spectra and nuclear dynamics of the benzene radical cation. To perform such dynamics, we have used a realistic model Hamiltonian consists of five lowest electronic states (X 2 E 1g , B 2 E 2g , C 2 A 2u , D 2 E 1u , and E 2 B… Show more

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Cited by 19 publications
(31 citation statements)
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References 60 publications
(70 reference statements)
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“…Y k and Z k matrices couple grid-points or basis functions of the kth mode only. This feature allows the parallelization of the algorithm, reduces computational time remarkably [37][38][39] and pave the possibility to pursue relatively large dimensional calculations with much less CPU time. The present dynamical calculation has been carried out both serially and parallelly by using ~2 × 10 7 number of TDDVR basis functions on each surface for four surface nine mode model Hamiltonian (4).…”
Section: No -2 Systemmentioning
confidence: 98%
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“…Y k and Z k matrices couple grid-points or basis functions of the kth mode only. This feature allows the parallelization of the algorithm, reduces computational time remarkably [37][38][39] and pave the possibility to pursue relatively large dimensional calculations with much less CPU time. The present dynamical calculation has been carried out both serially and parallelly by using ~2 × 10 7 number of TDDVR basis functions on each surface for four surface nine mode model Hamiltonian (4).…”
Section: No -2 Systemmentioning
confidence: 98%
“…Since the detailed formulations of the different versions of TDDVR approach were presented elsewhere, [28][29][30][31][32][33][34][35][36][37][38][39] in order to bring the completeness of this article, we briefly demonstrate the relevant equations used for current perspective in the simplest but completely generalized way. The scheme propagates the DVR grid-points by utilizing the 'classical' equation of motion with a time-independent width parameter in the primitive basis set.…”
Section: The Theoretical Background Of Tddvr Approachmentioning
confidence: 99%
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