Berlin 2014 – wissenschaftliches Programm
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MO: Fachverband Molekülphysik
MO 18: Theory 3: Quantum Chemistry
MO 18.2: Vortrag
Donnerstag, 20. März 2014, 14:15–14:30, BEBEL SR144
Exact Factorization of the Electron-Nuclear Wavefunction: Exact Electronic Potentials in Coupled Electron-Ion Dynamics — •Yasumitsu Suzuki1, Ali Abedi1, Neepa Maitra2, Koichi Yamashita3, and E. K. U. Gross1 — 1Max Planck Institute of Microstructure Physics, Weinberg 2, D-06120 Halle, Germany — 2Department of Physics and Astronomy, Hunter College and the City University of New York, 695 Park Avenue, New York, New York 10065, USA — 33Department of Chemical System Engineering, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan
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 Schrödinger equation where the nuclear degrees of freedom appear as parameters or as classical trajectories. Here we derive the exact Schrödinger equation for the subsystem of electrons, staying within a full quantum treatment of the nuclei. This exact Schrödinger 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.
[1] Y. Suzuki, A. Abedi, N. T. Maitra, K. Yamashita and E. K. U. Gross, e-print arXiv:1311.3218v1