1. NEARLY LINEAR SCALABILITY OF TIME-DEPENDENT DISCRETE VARIABLE REPRESENTATION (TDDVR) METHOD FOR THE DYNAMICS OF MULTI-SURFACE MULTI-MODE HAMILTONIAN.
- Author
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KHAN, BASIR AHAMED, SARDAR, SUBHANKAR, SAHOO, TAPAS, SARKAR, PRANAB, and ADHIKARI, SATRAJIT
- Subjects
HAMILTONIAN systems ,DEGREES of freedom ,ACETONITRILE ,RADICAL cations ,QUANTUM theory ,JAHN-Teller effect ,PHOTOELECTRON spectra - 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 (CF
3 CN+ ) 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]- Published
- 2013
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