Sökning: onr:"swepub:oai:DiVA.org:uu-360026" >
The Ehrenfest metho...
The Ehrenfest method with fully quantum nuclear motion (Qu-Eh) : Application to charge migration in radical cations
-
- Jenkins, Andrew J. (författare)
- University of Washington, Seattle, Washington, USA
-
- Spinlove, K. Eryn (författare)
- University College London, London, United Kingdom
-
- Vacher, Morgane (författare)
- Uppsala universitet,Teoretisk kemi
-
visa fler...
-
- Worth, Graham A. (författare)
- University College London, London, United Kingdom
-
- Robb, Michael A. (författare)
- Imperial College London, London, England
-
visa färre...
-
(creator_code:org_t)
- AIP Publishing, 2018
- 2018
- Engelska.
-
Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 149:9
- Relaterad länk:
-
https://doi.org/10.1...
-
visa fler...
-
https://uu.diva-port... (primary) (Raw object)
-
https://aip.scitatio...
-
https://urn.kb.se/re...
-
https://doi.org/10.1...
-
visa färre...
Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
Hitta via bibliotek
Till lärosätets databas