Universal Steps Guiding the Branching of the Nuclear Probability Density over Nonadiabatic Electronic Transitions
Year: 2015
Type: preprint
Abstract: In the conditional approach to molecular dynamics the electron-nuclear wavefunction is exactly decomposed into an ensemble of nuclear wavepackets governed by conditional time-dependent potential-energy surfaces ($\mathbb{C}$-TDPESs) [G. Albareda, et al., Phys. Rev. Lett. 105, 123002 (2014)]. Employing a one-dimensional model system we show that for strong nonadiabatic couplings the $\mathbb{C}$-TDPESs exhibit steps that bridge between piecewise adiabatic shapes. A detailed analysis of the steps sheds light into the ultimate nature of electron-nuclear correlations and its comparison with the discontinuities that emerge in the exact factorization of the molecular wavefunction brings us to claim their universality in theories without Born-Oppenheimer potential-energy surfaces.
Source: arXiv (Cornell University)
Authors: Guillermo Albareda, Ali Abedi, Ivano Tavernelli, Ángel Rubio
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2200069080