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

We propose a new method of calculating electronically excited states thatcombines a density functional theory (DFT) based ground state calculation witha linear response treatment that employs approximations used in thetime-dependent density functional based tight binding (TD-DFTB) approach. Thenew method termed TD-DFT+TB does not rely on the DFTB parametrization and istherefore applicable to systems involving all combinations of elements. We showthat the new method yields UV/Vis absorption spectra that are in excellentagreement with computationally much more expensive time-dependent densityfunctional theory (TD-DFT) calculations. Errors in vertical excitation energiesare reduced by a factor of two compared to TD-DFTB.

Tight-Binding Approximations to Time-Dependent Density Functional Theory - a fast approach for the calculation of electronically excited states