Imperial College London
Alternate

Professor Mike Robb, FRS

Faculty of Natural Sciences, Department of Chemistry

Chair in Chemistry
 
 
 
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Contact

 

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

 
 
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Location

 

301cMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Citation

BibTex format

@article{Vacher:2016:10.1007/s00214-016-1937-2,
author = {Vacher, M and Bearpark, MJ and Robb, MA},
doi = {10.1007/s00214-016-1937-2},
journal = {Theoretical Chemistry Accounts},
title = {Direct methods for non-adiabatic dynamics: connecting the single-set variational multi-confguration Gaussian (vMCG) and Ehrenfest perspectives},
url = {http://dx.doi.org/10.1007/s00214-016-1937-2},
volume = {135},
year = {2016}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - In this article, we outline the current state-of-theart“on-the-fly” methods for non-adiabatic dynamics, highlightingthe similarities and differences between them. Wederive the equations of motion for both the Ehrenfest andvariational multi-configuration Gaussian (vMCG) methodsfrom the Dirac–Frenkel variational principle. We explorethe connections between these two methods by presentingan alternative derivation of the vMCG method, which givesthe Ehrenfest equations of motion when taking the appropriatelimits.
AU  - Vacher,M
AU  - Bearpark,MJ
AU  - Robb,MA
DO  - 10.1007/s00214-016-1937-2
PY  - 2016///
SN  - 1432-881X
TI  - Direct methods for non-adiabatic dynamics: connecting the single-set variational multi-confguration Gaussian (vMCG) and Ehrenfest perspectives
T2  - Theoretical Chemistry Accounts
UR  - http://dx.doi.org/10.1007/s00214-016-1937-2
UR  - http://hdl.handle.net/10044/1/34047
VL  - 135
ER  -
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