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

Linear and nonlinear electronic spectra provide an important tool to probethe absorption and transfer of electronic energy. Here we introduce a purestate Ehrenfest approach to obtain accurate linear and nonlinear spectra thatis applicable to systems with large numbers of excited states and complexchemical environments. We achieve this by representing the initial conditionsas sums of pure states and unfolding multi-time correlation functions into theSchr\"odinger picture. By doing this we show that one can obtain significantimprovements in accuracy over the previously used projected Ehrenfest approachand that these benefits are particularly pronounced in cases where the initialcondition is a coherence between excited states. While such initial conditionsdo not arise when calculating linear electronic spectra, they play a vital rolein capturing multidimensional spectroscopies. We demonstrate the performance ofour method by showing that it is able to quantitatively capture the exactlinear, 2DES, and pump-probe spectra for a Frenkel exciton model in slow bathregimes and is even able to reproduce the main spectral features in fast bathregimes.

An accurate and efficient Ehrenfest dynamics approach for calculating linear and nonlinear electronic spectra