Steps in the exact time-dependent potential energy surface

TL;DR

This paper investigates the exact time-dependent potential energy surface (TDPES) in a 1D model with strong non-adiabatic coupling, revealing dynamical steps that connect adiabatic regions and analyzing their properties.

Contribution

It provides an analytical study of the dynamical steps in the TDPES and their role in non-adiabatic electron-nuclear dynamics.

Findings

TDPES exhibits dynamical steps bridging adiabatic shapes

Analytical insights into the position and switching of steps

Enhanced understanding of non-adiabatic effects in TDPES

Abstract

We study the exact Time-Dependent Potential Energy Surface (TDPES) in the presence of strong non-adiabatic coupling between the electronic and nuclear motion. The concept of the TDPES emerges from the exact factorization of the full electron-nuclear wave-function [A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. \textbf{105}, 123002 (2010)]. Employing a 1D model-system, we show that the TDPES exhibits a dynamical step that bridges between piecewise adiabatic shapes. We analytically investigate the position of the steps and the nature of the switching between the adiabatic pieces of the TDPES.