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The Ehrenfest metho...
The Ehrenfest method with fully quantum nuclear motion (Qu-Eh) : Application to charge migration in radical cations
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- Jenkins, Andrew J. (author)
- University of Washington, Seattle, Washington, USA
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- Spinlove, K. Eryn (author)
- University College London, London, United Kingdom
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- Vacher, Morgane (author)
- Uppsala universitet,Teoretisk kemi
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- Worth, Graham A. (author)
- University College London, London, United Kingdom
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- Robb, Michael A. (author)
- Imperial College London, London, England
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(creator_code:org_t)
- AIP Publishing, 2018
- 2018
- English.
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In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 149:9
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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