English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Open

We apply a recently developed quasi-diabatic (QD) scheme to the symmetricquasi-classical (SQC) approach for accurate quantum dynamics propagation. Byusing the adiabatic states as the quasi-diabatic states during a short-timequantum dynamics propagation, the QD scheme allows directly interfacingdiabatic SQC method with commonly used adiabatic electronic structurecalculations, thus alleviate tedious theoretical efforts to reformulate SQC inthe adiabatic representation. Further, the QD scheme ensures a stablepropagation of the dynamics and allows using a much larger time step comparedto directly propagating SQC dynamics in the adiabatic representation. This isdue to the fact that the QD scheme does not explicitly require non-adiabaticcouplings that could exhibit highly peaked values during non-adiabatic dynamicspropagation. We perform the QD-SQC calculations with a wide range of modelnon-adiabatic systems to demonstrate the accuracy of the proposed scheme. Thisstudy opens up the possibility for combining accurate diabatic quantum dynamicsmethods such as SQC with any adiabatic electronic structure calculations fornon-adiabatic on-the-fly propagations.

Symmetric Quasi Classical Dynamics with Quasi Diabatic Propagation Scheme