Conservation of Angular Momentum in Direct Nonadiabatic Dynamics

Yinan Shu, Linyao Zhang, Zoltán Varga, Kelsey A. Parker, Siriluk Kanchanakungwankul, Shaozeng Sun, Donald G. Truhlar

Research output: Contribution to journalArticle

Abstract

Direct nonadiabatic dynamics is used to study processes involving multiple electronic states from small molecules to materials. Compared with dynamics with fitted analytical potential energy surfaces, direct dynamics is more user-friendly in that it obtains all needed energies, gradients, and nonadiabatic couplings (NACs) by electronic structure calculations. However, the NAC that is usually used does not conserve angular momentum or the center of mass in widely used mixed quantum-classical nonadiabatic dynamics algorithms, in particular, trajectory surface hopping, semiclassical Ehrenfest, and coherent switching with decay of mixing. We show that by using a projection operator to remove the translational and rotational components of the originally computed NAC, one can restore the conservation.

Original languageEnglish (US)
Pages (from-to)1135-1140
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume11
Issue number3
DOIs
StatePublished - Feb 6 2020

    Fingerprint

PubMed: MeSH publication types

  • Journal Article

Cite this