A two-layer approach to the coupled coherent states method

In this paper, a two-layer scheme is outlined for the coupled coherent states (CCS) method, dubbed two-layer CCS (2L-CCS). The theoretical framework is motivated by that of the multiconfigurational Ehrenfest method, where different dynamical descriptions are used for different subsystems of a quantu...

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Bibliographic Details
Published in:The Journal of chemical physics 2016-01, Vol.144 (2), p.024111-024111
Main Authors: Green, James A, Grigolo, Adriano, Ronto, Miklos, Shalashilin, Dmitrii V
Format: Article
Language:English
Subjects:
ANNIHILATION OPERATORS
ASYMMETRY
BENCHMARKS
COMPARATIVE EVALUATIONS
CONFIGURATION INTERACTION
EFFICIENCY
EIGENSTATES
EXPANSION
FOURIER TRANSFORMATION
Fourier transforms
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
LAYERS
Mathematical analysis
QUANTUM MECHANICS
TUNNEL EFFECT
WAVE FUNCTIONS
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Summary:In this paper, a two-layer scheme is outlined for the coupled coherent states (CCS) method, dubbed two-layer CCS (2L-CCS). The theoretical framework is motivated by that of the multiconfigurational Ehrenfest method, where different dynamical descriptions are used for different subsystems of a quantum mechanical system. This leads to a flexible representation of the wavefunction, making the method particularly suited to the study of composite systems. It was tested on a 20-dimensional asymmetric system-bath tunnelling problem, with results compared to a benchmark calculation, as well as existing CCS, matching-pursuit/split-operator Fourier transform, and configuration interaction expansion methods. The two-layer method was found to lead to improved short and long term propagation over standard CCS, alongside improved numerical efficiency and parallel scalability. These promising results provide impetus for future development of the method for on-the-fly direct dynamics calculations.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4939205