Exact Single-Electron Approach to the Dynamics of Molecules in Strong Laser Fields

Axel Schild, E. K.U. Gross

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39 Scopus citations

Abstract

We present an exact single-electron picture that describes the correlated electron dynamics in strong laser fields. Our approach is based on the factorization of the electronic wave function as a product of a marginal and a conditional amplitude. The marginal amplitude, which depends only on one electronic coordinate and yields the exact one-electron density and current density, obeys a time-dependent Schrödinger equation with an effective time-dependent potential. The exact equations are used to derive an approximation that is a step towards general and feasible ab initio single-electron calculations for molecules. The derivation also sheds new light on the usual interpretation of the single-active electron approximation. From the study of model systems, we find that the exact and approximate single-electron potentials for processes with negligible two-electron ionization lead to qualitatively similar dynamics, but that the ionization barrier in the exact single-electron potential may be explicitly time dependent.

Original languageAmerican English
Article number163202
JournalPhysical Review Letters
Volume118
Issue number16
DOIs
StatePublished - 17 Apr 2017
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2017 American Physical Society.

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