DOI: 10.1063/1.477416. A generalized surface hopping method

10.1063/1.477416

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We present a method that allows the mixed quantum-classical dynamics of a system containing both bound and continuum quantum states to be simulated using a surface hopping method. In the limit where the quantum wave function is made up of only contributions from the continuum, this method reduces to mean-field (Ehrenfest) dynamics. We demonstrate the new technique by simulating a simple model of a quantum wave packet colliding with an adsorbed particle on a solid surface. By calculating the mixed quantum-classical evolution of this problem with both mean-field dynamics and our generalized surface hopping scheme and comparing these results to fully quantum solutions, we show that the surface hopping approach can avoid some of the inaccuracies that are common features of mean-field calculations.

Bibliography

Sholl, D. S., & Tully, J. C. (1998). A generalized surface hopping method. The Journal of Chemical Physics, 109(18), 7702â7710.

Authors 2

David S. Sholl (first)
John C. Tully (additional)

References 24 Referenced 120

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Dates

Type	When
Created	23 years ago (July 26, 2002, 8:16 a.m.)
Deposited	2 years, 1 month ago (June 26, 2023, 7:53 a.m.)
Indexed	17 hours, 35 minutes ago (Aug. 24, 2025, 7 p.m.)
Issued	26 years, 9 months ago (Nov. 8, 1998)
Published	26 years, 9 months ago (Nov. 8, 1998)
Published Print	26 years, 9 months ago (Nov. 8, 1998)

Funders 0

None

BibTeX

@article{Sholl_1998, title={A generalized surface hopping method}, volume={109}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.477416}, DOI={10.1063/1.477416}, number={18}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Sholl, David S. and Tully, John C.}, year={1998}, month=nov, pages={7702–7710} }

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