A two-layer approach to the coupled coherent states method

Autor(es)

Green, James A. ^[1] ; Grigolo, Adriano ^[2] ; Ronto, Miklos ^[1] ; Shalashilin, Dmitrii V. ^[1]

Afiliação do(s) autor(es)

^[1] Univ Leeds, Sch Chem, Leeds LS2 9JT, W Yorkshire - England

^[2] Univ Estadual Campinas, Inst Fis Gleb Wataghin, BR-13083859 Campinas, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Journal of Chemical Physics; v. 144, n. 2 JAN 14 2016.
• Citações Web of Science: 7

Resumo

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. (C) 2016 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License. (AU)

• Processo FAPESP: 13/00145-9 - Método de estados coerentes acoplados: generalização e aplicações numéricas
• Beneficiário: Adriano Grigolo
• Modalidade de apoio: Bolsas no Exterior - Estágio de Pesquisa - Doutorado