Exact Electronic Potentials in Coupled Electron-Ion Dynamics

Ali Abedi; E. K. U. Gross; Koichi Yamashita; Neepa T. Maitra; Yasumitsu Suzuki

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arxiv 1311.3218 v1 pith:D4Y35TUT submitted 2013-11-13 physics.chem-ph cond-mat.other

Exact Electronic Potentials in Coupled Electron-Ion Dynamics

Yasumitsu Suzuki , Ali Abedi , Neepa T. Maitra , Koichi Yamashita , E. K. U. Gross This is my paper

classification physics.chem-ph cond-mat.other

keywords exactdynamicselectronicelectronsequationodingerschrclassical

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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\"odinger equation where the nuclear degrees of freedom appear as parameters or as classical trajectories. Here we derive the exact Schr\"odinger equation for the subsystem of electrons, staying within a full quantum treatment of the nuclei. This exact Schr\"odinger 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.

Exact Electronic Potentials in Coupled Electron-Ion Dynamics

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