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Title: Extended Hamiltonian molecular dynamics: semiclassical trajectories with improved maintenance of zero point energy

Abstract

We present a new semiclassical molecular dynamics method designed to improve the treatment of the zero-point energy in quasiclassical trajectories.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, USA
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1483906
Grant/Contract Number:  
SC0015997
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Volume: 20 Journal Issue: 48; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Shu, Yinan, Dong, Sijia S., Parker, Kelsey A., Bao, Junwei L., Zhang, Linyao, and Truhlar, Donald G. Extended Hamiltonian molecular dynamics: semiclassical trajectories with improved maintenance of zero point energy. United Kingdom: N. p., 2018. Web. doi:10.1039/C8CP04914A.
Shu, Yinan, Dong, Sijia S., Parker, Kelsey A., Bao, Junwei L., Zhang, Linyao, & Truhlar, Donald G. Extended Hamiltonian molecular dynamics: semiclassical trajectories with improved maintenance of zero point energy. United Kingdom. doi:10.1039/C8CP04914A.
Shu, Yinan, Dong, Sijia S., Parker, Kelsey A., Bao, Junwei L., Zhang, Linyao, and Truhlar, Donald G. Wed . "Extended Hamiltonian molecular dynamics: semiclassical trajectories with improved maintenance of zero point energy". United Kingdom. doi:10.1039/C8CP04914A.
@article{osti_1483906,
title = {Extended Hamiltonian molecular dynamics: semiclassical trajectories with improved maintenance of zero point energy},
author = {Shu, Yinan and Dong, Sijia S. and Parker, Kelsey A. and Bao, Junwei L. and Zhang, Linyao and Truhlar, Donald G.},
abstractNote = {We present a new semiclassical molecular dynamics method designed to improve the treatment of the zero-point energy in quasiclassical trajectories.},
doi = {10.1039/C8CP04914A},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 48,
volume = 20,
place = {United Kingdom},
year = {2018},
month = {12}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C8CP04914A

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Cited by: 1 work
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