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Article Dans Une Revue Journal of Chemical Physics Année : 2022

Multidimensional stochastic dissipative quantum dynamics using a Lindblad operator

Résumé

In this paper, multidimensional dissipative quantum dynamics is studied within a system–bath approach in the Markovian regime using a model Lindblad operator. We report on the implementation of a Monte Carlo wave packet algorithm in the Heidelberg version of the Multi-Configuration Time-Dependent Hartree (MCTDH) program package, which is henceforth extended to treat stochastic dissipative dynamics. The Lindblad operator is represented as a sum of products of one-dimensional operators. The new form of the operator is not restricted to the MCTDH formalism and could be used with other multidimensional quantum dynamical methods. As a benchmark system, a two-dimensional coupled oscillators model representing the internal stretch and the surface–molecule distance in the O 2 /Pt(111) system coupled to a Markovian bath of electron–hole-pairs is used. The simulations reveal the interplay between coherent intramolecular coupling due to anharmonic terms in the potential and incoherent relaxation due to coupling to an environment. It is found that thermalization of the system can be approximately achieved when the intramolecular coupling is weak.

Dates et versions

hal-03774090 , version 1 (09-09-2022)

Identifiants

Citer

Souvik Mandal, Fabien Gatti, Oussama Bindech, Roberto Marquardt, Jean-Christophe Tremblay. Multidimensional stochastic dissipative quantum dynamics using a Lindblad operator. Journal of Chemical Physics, 2022, 156 (9), pp.094109. ⟨10.1063/5.0079735⟩. ⟨hal-03774090⟩
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