Imperial College London
Alternate

Professor Mike Robb, FRS

Faculty of Natural Sciences, Department of Chemistry

Chair in Chemistry
 
 
 
//

Contact

 

+44 (0)20 7594 5757mike.robb Website

 
 
//

Location

 

301cMolecular Sciences Research HubWhite City Campus

//

Summary

 

Publications

Citation

BibTex format

@article{Jenkins:2018:10.1063/1.5038428,
author = {Jenkins, AJ and Spinlove, K and Vacher, M and Worth, GA and Robb, MA},
doi = {10.1063/1.5038428},
journal = {Journal of Chemical Physics},
title = {The Ehrenfest method with fully quantum nuclear motion (Qu-Eh): application to charge migration in radical cations},
url = {http://dx.doi.org/10.1063/1.5038428},
volume = {149},
year = {2018}
}
Download

RIS format (EndNote, RefMan)

TY  - JOUR
AB  - An algorithm is described for quantum dynamics where an Ehrenfest potential is combined with fully quantum nuclear motion (Quantum-Ehrenfest, Qu-Eh). The method is related to the single-set variational multi-configuration Gaussian approach (vMCG) but has the advantage that only a single quantum chemistry computation is required at each time step since there is only a single time-dependent potential surface. Also shown is the close relationship to the “exact factorization method.” The quantum Ehrenfest method is compared with vMCG for study of electron dynamics in a modified bismethylene-adamantane cation system. Illustrative examples of electron-nuclear dynamics are presented for a distorted allene system and for HCCI+ where one has a degenerate Π system.
AU  - Jenkins,AJ
AU  - Spinlove,K
AU  - Vacher,M
AU  - Worth,GA
AU  - Robb,MA
DO  - 10.1063/1.5038428
PY  - 2018///
SN  - 0021-9606
TI  - The Ehrenfest method with fully quantum nuclear motion (Qu-Eh): application to charge migration in radical cations
T2  - Journal of Chemical Physics
UR  - http://dx.doi.org/10.1063/1.5038428
UR  - http://hdl.handle.net/10044/1/63127
VL  - 149
ER  -
Download