A Simple One-Electron Expression for Electron Rotational Factors
Abstract
Within the context of FSSH dynamics, one often wishes to remove the angular component of the derivative coupling between states and . In a set of previous papers, Truhlar {\em et al.} posited one approach for such a removal based on direct projection, while we isolated a second approach by constructing and differentiating rotationally invariant basis. Unfortunately, neither approach was able to demonstrate a {\em one-electron operator} whose matrix element was the angular component of the derivative coupling. Here, we show that a one-electron operator can in fact be constructed efficiently in a semi-local fashion. The present results yield physical insight into designing new surface hopping algorithms and be of immediate use for FSSH calculations.
Cite
@article{arxiv.2401.13778,
title = {A Simple One-Electron Expression for Electron Rotational Factors},
author = {Tian Qiu and Mansi Bhati and Zhen Tao and Xuezhi Bian and Jonathan Rawlinson and Robert G. Littlejohn and Joseph E. Subotnik},
journal= {arXiv preprint arXiv:2401.13778},
year = {2024}
}