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Related Experiment Video

Updated: Oct 1, 2025

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
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Multidimensional stochastic dissipative quantum dynamics using a Lindblad operator.

Souvik Mandal1, Fabien Gatti2, Oussama Bindech3

  • 1Laboratoire de Physique et Chimie Théoriques, UMR 7019 CNRS/Université de Lorraine, 1 Blvd. Arago, 57070 Metz, France.

The Journal of Chemical Physics
|March 9, 2022
PubMed
Summary
This summary is machine-generated.

This study introduces a new method for simulating quantum dynamics with dissipation, using a Monte Carlo wave packet algorithm. The research explores how system-environment interactions affect quantum systems, finding that weak intramolecular coupling aids thermalization.

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Area of Science:

  • Quantum Dynamics
  • Surface Science
  • Computational Chemistry

Background:

  • Investigating multidimensional dissipative quantum dynamics is crucial for understanding complex molecular systems.
  • The system-bath approach in the Markovian regime provides a framework for such studies.
  • Existing methods often face limitations in treating stochastic dissipative dynamics.

Purpose of the Study:

  • To implement and extend a Monte Carlo wave packet algorithm for multidimensional dissipative quantum dynamics.
  • To develop a flexible representation of the Lindblad operator applicable beyond specific formalisms.
  • To benchmark the new method using a relevant chemical system.

Main Methods:

  • Utilized a system-bath approach within the Markovian regime.
  • Implemented a Monte Carlo wave packet algorithm within the Multi-Configuration Time-Dependent Hartree (MCTDH) program package.
  • Represented the Lindblad operator as a sum of products of one-dimensional operators.

Main Results:

  • Successfully extended the MCTDH package to handle stochastic dissipative dynamics.
  • The developed Lindblad operator form is versatile for various multidimensional quantum dynamical methods.
  • Simulations on the O2/Pt(111) system revealed interplay between coherent intramolecular coupling and incoherent relaxation.
  • Observed that thermalization is approximately achieved under weak intramolecular coupling conditions.

Conclusions:

  • The new computational approach effectively simulates multidimensional dissipative quantum dynamics.
  • The findings provide insights into the dynamics of surface-adsorbate systems.
  • The method's flexibility allows for broader applications in quantum chemistry and physics.