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/

Global: Zendy Plus annual

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

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Mixed-quantum-classical molecular dynamics simulation implies an effectivemeasurement on the electronic states owing to continuously tracking the atomicforces.Based on this insight, we propose a quantum trajectory mean-fieldapproach for nonadiabatic molecular dynamics simulations. The new protocolprovides a natural interface between the separate quantum and classicaltreatments, without invoking artificial surface hopping algorithm. Moreover, italso bridges two widely adopted nonadiabatic dynamics methods, the Ehrenfestmean-field theory and the trajectory surface-hopping method. Excellentagreement with the exact results is illustrated with representative modelsystems, including the challenging ones for traditional methods.

Nonadiabatic molecular dynamics simulation: An approach based on quantum measurement picture