English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Benchmarking Quasiclassical Mapping Hamiltonian Methods for Simulating Cavity-Modified Molecular Dynamics

Saller, M. A. C., Kelly, A., & Geva, E. (2021). Benchmarking Quasiclassical Mapping Hamiltonian Methods for Simulating Cavity-Modified Molecular Dynamics. The Journal of Physical Chemistry Letters, 12(12), 3163-3170. doi:10.1021/acs.jpclett.1c00158.

Item is

Basic

show hide
Genre: Journal Article

Files

show Files
hide Files
:
acs.jpclett.1c00158.pdf (Publisher version), 2MB
 
File Permalink:
-
Name:
acs.jpclett.1c00158.pdf
Description:
-
Visibility:
Private
MIME-Type / Checksum:
application/pdf
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-

Locators

show
hide
Locator:
https://dx.doi.org/10.1021/acs.jpclett.1c00158 (Publisher version)
Description:
-

Creators

show
hide
 Creators:
Saller, M. A. C.1, Author
Kelly, A.2, 3, Author              
Geva, E.1, Author
Affiliations:
1Department of Chemistry, University of Michigan, ou_persistent22              
2Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
3Department of Chemistry, Dalhousie University, ou_persistent22              

Content

show
hide
Free keywords: -
 Abstract: Recent experimental realizations of strong coupling between optical cavity modes and molecular matter placed inside the cavity have opened exciting new routes for controlling chemical processes. Simulating the cavity-modified dynamics of complex chemical systems calls for the development of accurate, flexible, and cost-effective approximate numerical methods that scale favorably with system size and complexity. In this Letter, we test the ability of quasiclassical mapping Hamiltonian methods to serve this purpose. We simulated the spontaneous emission dynamics of an atom confined to a microcavity via five different variations of the linearized semiclassical (LSC) method. Our main finding is that recently proposed LSC-based methods which use a modified form of the identity operator are reasonably accurate and perform significantly better than the Ehrenfest and standard LSC methods, without significantly increasing computational costs. These methods are therefore highly promising as a general purpose tool for simulating cavity-modified dynamics of complex chemical systems.

Details

show
hide
Language(s): eng - English
 Dates: 2021-01-152021-03-162021-03-232021-04-01
 Publication Status: Published in print
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jpclett.1c00158
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: The Journal of Physical Chemistry Letters
  Abbreviation : J. Phys. Chem. Lett.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 12 (12) Sequence Number: - Start / End Page: 3163 - 3170 Identifier: ISSN: 1948-7185
CoNE: https://pure.mpg.de/cone/journals/resource/1948-7185