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NEARLY LINEAR SCALABILITY OF TIME-DEPENDENT DISCRETE VARIABLE REPRESENTATION (TDDVR) METHOD FOR THE DYNAMICS OF MULTI-SURFACE MULTI-MODE HAMILTONIAN.
- Source :
-
Journal of Theoretical & Computational Chemistry . Aug2013, Vol. 12 Issue 5, p1-27. 27p. 2 Charts, 13 Graphs. - Publication Year :
- 2013
-
Abstract
- Time-Dependent Discrete Variable Representation (TDDVR) method was implemented by involving "classical" trajectories on each degrees of freedom (DOF) for the dynamics of multi-surface multi-mode Hamiltonian. The major focus of this article is to explore the efficiency of the serial and parallelized TDDVR algorithm for relatively large dimensional quantum dynamics in presence of non-adiabaticity among the electronic states. As a model system, the complex photoelectron spectra and non-radiative decay dynamics of trifluoroacetonitrile radical cation (CF3CN+) are theoretically simulated with the aid of such parallelized algorithm, where the five lowest electronic states (X²E, A²A1, B²A2, C²A1, and D²E) of the Hamiltonian are interconnected through several conical intersections in the vicinity of Frank-Condon region with twelve (12) active vibrational modes. The Jahn-Teller splitting of the X²E and D²E states makes the coupled five-surface system to a more challenging quantum dynamical seven-surface twelve-mode model. The results obtained from the TDDVR approach show very good agreement with the profiles of both Multi Configuration Time-Dependent Hartree (MCTDH) methodology and experimental technique, where its' sequencial and parallelized algorithm depict closely linear scalability with the increasing number of basis set vis-a-vis DOFs. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 02196336
- Volume :
- 12
- Issue :
- 5
- Database :
- Academic Search Index
- Journal :
- Journal of Theoretical & Computational Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 89994145
- Full Text :
- https://doi.org/10.1142/S0219633613500429