The Ehrenfest method with fully quantum nuclear motion (Qu-Eh): Application to charge migration in radical cations

Jenkins, Andrew J.University of Washington, Seattle, Washington, USA (författare)

The Ehrenfest method with fully quantum nuclear motion (Qu-Eh) : Application to charge migration in radical cations

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.

Spinlove, K. ErynUniversity College London, London, United Kingdom (författare)
Vacher, MorganeUppsala universitet,Teoretisk kemi(Swepub:uu)morva594 (författare)
Worth, Graham A.University College London, London, United Kingdom (författare)
Robb, Michael A.Imperial College London, London, England (författare)
University of Washington, Seattle, Washington, USAUniversity College London, London, United Kingdom (creator_code:org_t)

Av författaren/redakt...: Jenkins, Andrew ...; Spinlove, K. Ery ...; Vacher, Morgane; Worth, Graham A.; Robb, Michael A.

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