Theory Department
Max Planck Institute of Microstructure Physics
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Schild, A., Gross, E. K. U.

Exact single-electron approach to the dynamics of molecules in strong laser fields
Physical Review Letters 118, (16),pp 163202/1-5 (2017)
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.

TH-2017-14