Improved population operators for multi-state nonadiabatic dynamics with the mixed quantum-classical mapping approach-Reference-Cited by-同舟云学术

Improved population operators for multi-state nonadiabatic dynamics with the mixed quantum-classical mapping approach

Published:2020 Issue: Volume:221 Page:150-167
ISSN:1359-6640
Container-title:Faraday Discussions
language:en
Short-container-title:Faraday Discuss.

Author:

Saller Maximilian A. C.¹²³^ORCID,Kelly Aaron⁴⁵⁶⁷^ORCID,Richardson Jeremy O.¹²³^ORCID

Affiliation:

1. Laboratory of Physical Chemistry

2. ETH Zurich

3. Switzerland

4. Department of Chemistry

5. Dalhousie University

6. Halifax

7. Canada

Abstract

Application to the 7-state Frenkel-exciton Hamiltonian for the Fenna–Matthews–Olson complex shows that using a different representation of the electronic population operators can drastically improve the accuracy of the quasiclassical mapping approach without increasing the computational effort.

Funder

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/FD/C9FD00050J

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