Exact Factorization of the Electron-Nuclear Wavefunction: Exact Electronic Potentials in Coupled Electron-Ion Dynamics

ORAL

Abstract

We develop a novel approach to the coupled motion of electrons and ions that focuses on the dynamics of the electronic subsystem. Usually the description of electron dynamics involves an electronic Schr\"{o}dinger equation where the nuclear degrees of freedom appear as parameters or as classical trajectories. Here we derive the exact Schr\"{o}dinger equation for the subsystem of electrons, staying within a full quantum treatment of the nuclei. This exact Schr\"{o}dinger equation features a time-dependent potential energy surface for electrons (e-TDPES). We demonstrate that this exact e-TDPES differs significantly from the electrostatic potential produced by classical or quantum nuclei. \\[4pt] [1] Y. Suzuki, A. Abedi, N. T. Maitra, K. Yamashita and E. K. U. Gross, e-print arXiv:1311.3218v1

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Authors

  • Yasumitsu Suzuki

    Max Planck Institute of Microstructure Physics

  • Ali Abedi

    Max Planck Institute of Microstructure Physics

  • Neepa Maitra

    Hunter College and CUNY Graduate Center, Hunter College, Hunter College and the City University of New York, CUNY-Graduate Ctr and Hunter College

  • Koichi Yamashita

    Department of Chemical System Engineering, School of Engineering, The University of Tokyo, The University of Tokyo, JST CREST, The University of Tokyo

  • E.K.U. Gross

    Max Planck Institute of Microstructure Physics, Max Planck Institute of Microstructure Physics, Weinberg 2, 06120 Halle (Germany)