Direct Nonadiabatic Dynamics of Ammonia with Curvature-Driven Coherent Switching with Decay of Mixing and with Fewest Switches with Time Uncertainty: An Illustration of Population Leaking in Trajectory Surface Hopping Due to Frustrated Hops-Reference-Cited by-同舟云学术

Direct Nonadiabatic Dynamics of Ammonia with Curvature-Driven Coherent Switching with Decay of Mixing and with Fewest Switches with Time Uncertainty: An Illustration of Population Leaking in Trajectory Surface Hopping Due to Frustrated Hops

Published:2023-03-06 Issue:6 Volume:19 Page:1672-1685
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Zhao Xiaorui¹²^ORCID,Shu Yinan³^ORCID,Zhang Linyao⁴^ORCID,Xu Xuefei¹^ORCID,Truhlar Donald G.³^ORCID

Affiliation:

1. Center for Combustion Energy, Tsinghua University, Beijing 100084, P. R. China

2. School of Aerospace Engineering, Tsinghua University, Beijing 100084, P. R. China

3. Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States

4. School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 150001, P. R. China

Funder

China Postdoctoral Science Foundation

Office of Science

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c01260

Reference95 articles.

1. Introductory lecture: Nonadiabatic effects in chemical dynamics

2. Nonadiabatic dynamics with trajectory surface hopping method

3. Perspective: Nonadiabatic dynamics theory

4. Understanding the Surface Hopping View of Electronic Transitions and Decoherence

5. Accurate nonadiabatic dynamics

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