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Träfflista för sökning "WFRF:(Worth A) ;pers:(Vacher Morgane)"

Sökning: WFRF:(Worth A) > Vacher Morgane

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1.
  • Jenkins, Andrew J., et al. (författare)
  • The Ehrenfest method with fully quantum nuclear motion (Qu-Eh) : Application to charge migration in radical cations
  • 2018
  • Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 149:9
  • Tidskriftsartikel (refereegranskat)abstract
    • 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.
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2.
  • Spinlove, K. E., et al. (författare)
  • Using quantum dynamics simulations to follow the competition between charge migration and charge transfer in polyatomic molecules
  • 2017
  • Ingår i: Chemical Physics. - : ELSEVIER SCIENCE BV. - 0301-0104 .- 1873-4421. ; 482, s. 52-63
  • Tidskriftsartikel (refereegranskat)abstract
    • Recent work, particularly by Cederbaum and co-workers, has identified the phenomenon of charge migration, whereby charge flow occurs over a static molecular framework after the creation of an electronic wavepacket. In a real molecule, this charge migration competes with charge transfer, whereby the nuclear motion also results in the re-distribution of charge. To study this competition, quantum dynamics simulations need to be performed. To break the exponential scaling of standard grid-based algorithms, approximate methods need to be developed that are efficient yet able to follow the coupled electronic-nuclear motion of these systems. Using a simple model Hamiltonian based on the ionisation of the allene molecule, the performance of different methods based on Gaussian Wavepackets is demonstrated.
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  • Resultat 1-2 av 2
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tidskriftsartikel (2)
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refereegranskat (2)
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Vacher, Morgane (2)Ta bort avgränsningen
Robb, Michael A (1)
Jenkins, Andrew J. (1)
Spinlove, K. Eryn (1)
Worth, Graham A. (1)
Robb, M. A. (1)
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Spinlove, K. E. (1)
Bearpark, M. (1)
Worth, G. A. (1)
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Uppsala universitet (2)
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Engelska (2)
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Naturvetenskap (2)

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