The Exact Potential Driving the Electron Dynamics in Enhanced Ionization

TL;DR

This paper investigates the exact potential influencing electron dynamics during charge-resonance enhanced ionization in a model molecule, highlighting the importance of non-adiabatic effects for accurate ionization predictions.

Contribution

It demonstrates the significance of the exact potential derived from electron-nuclear wavefunction factorization in modeling ionization dynamics, revealing differences from traditional quasistatic approaches.

Findings

Exact potential differs significantly from quasistatic models due to non-adiabatic effects.

Including the exact potential improves accuracy of ionization yield predictions.

Non-adiabatic coupling is crucial for realistic time-resolved ionization simulations.

Abstract

It was recently shown that the exact factorization of the electron-nuclear wavefunction allows the construction of a Schr\"odinger equation for the electronic system, in which the potential contains exactly the effect of coupling to the nuclear degrees of freedom and any external fields. Here we study the exact potential acting on the electron in charge-resonance enhanced ionization in a model one-dimensional H$_2^+$ molecule. We show there can be significant differences between the exact potential and that used in the traditional quasistatic analyses, arising from non-adiabatic coupling to the nuclear system, and that these are crucial to include for accurate simulations of time-resolved ionization dynamics and predictions of the ionization yield.