Electronic Schrödinger equation with nonclassical nuclei

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

39 Scopus citations

Abstract

We present a rigorous reformulation of the quantum mechanical equations of motion for the coupled system of electrons and nuclei 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.

Original languageAmerican English
Article number040501
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Volume89
Issue number4
DOIs
StatePublished - 21 Apr 2014
Externally publishedYes

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