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 present a novel function fitting method for approximating the propagationof the time-dependent electric dipole moment from real-time electronicstructure calculations. Real-time calculations of the electronic absorptionspectrum require discrete Fourier transforms of the electric dipole moment. Thespectral resolution is determined by the total propagation time, i.e. thetrajectory length of the dipole moment, causing a high computational cost. Ourdeveloped method uses function fitting on shorter trajectories of the dipolemoment, achieving arbitrary spectral resolution through extrapolation.Numerical testing shows that the fitting method can reproduce high-resolutionspectra using short dipole trajectories. The method converges with as little as100 a.u. dipole trajectories for some systems, though the difficulty convergingincreases with the spectral density. We also introduce an error estimate of thefit, reliably assessing its convergence and hence the quality of theapproximated spectrum.

journal of chemical theory and computation

Cost-Efficient High-Resolution Linear Absorption Spectra Through  Extrapolating the Dipole Moment from Real-Time Time-Dependent  Electronic-Structure Theory