Nonadiabatic dynamics at metal surfaces: Independent electron surface hopping with phonon and electron thermostats

Neil Shenvi; John C. Tully

doi:10.1039/C2FD20032E

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Faraday Discussions

Issue 0, 2012

Discussion summary and research papers, in physical chemistry, chemical physics and biophysical chemistry.

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Nonadiabatic dynamics at metal surfaces: Independent electron surface hopping with phonon and electron thermostats

Neil Shenvi^a and John C. Tully*^b

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Department of Chemistry, Duke University, Durham, USA

Department of Chemistry, Yale University, New Haven, USA
E-mail: john.tully@yale.edu

Faraday Discuss., 2012,157, 325-335

DOI: 10.1039/C2FD20032E
Received 21 Feb 2012, Accepted 17 Apr 2012
First published online 08 Aug 2012

This article is part of themed collection: Molecular Reaction Dynamics in Gases, Liquids and Interfaces

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Independent Electron Surface Hopping (IESH) is a computational method for accounting for nonadiabatic electronic transitions in simulations of molecular motion at metal surfaces. IESH is applicable in cases of strong coupling where the electronic friction model is suspect, and has been demonstrated to accurately reproduce the results of detailed molecular beam experiments on vibrationally inelastic scattering of nitric oxide from the (111) surface of gold. However, in its original form, IESH represents a closed system without energy flow outside the local region of explicitly included substrate atoms. In this paper we propose two “thermostats” for introducing energy flow to the bulk, one for phonons and the other for electronic excitations.

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