Extended Hamiltonian molecular dynamics: semiclassical trajectories with improved maintenance of zero point energy-Reference-Cited by-同舟云学术

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

Author:

Shu Yinan¹²³^ORCID,Dong Sijia S.¹²³^ORCID,Parker Kelsey A.¹²³^ORCID,Bao Junwei L.¹²³^ORCID,Zhang Linyao¹²³^ORCID,Truhlar Donald G.¹²³^ORCID

Affiliation:

1. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota

2. Minneapolis

3. USA

Abstract

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

Funder

Basic Energy Sciences

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

Reference72 articles.

4. L. M. Raff and D. L.Thompson , in Theory of Chemical Reaction Dynamics , ed. M. Baer , CRC Press , Boca Raton , 1985 , vol. 3, p. 1

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