ArticleJournal of chemical theory and computation2023
Cost-Efficient High-Resolution Linear Absorption Spectra through Extrapolating the Dipole Moment from Real-Time Time-Dependent Electronic-Structure Theory.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- Chemical Interpretation of Time-Dependent Coupled-Cluster Theory.The journal of physical chemistry. A · 2026Article
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We present a novel function fitting method for approximating the propagation of the time-dependent electric dipole moment from real-time electronic structure calculations. Real-time calculations of the electronic absorption spectrum require discrete Fourier transforms of the electric dipole moment. The spectral resolution is determined by the total propagation time, i.e., the trajectory length of the dipole moment, causing a high computational cost. Our developed method uses function fitting on shorter trajectories of the dipole moment, achieving arbitrary spectral resolution through extrapolation. Numerical testing shows that the fitting method can reproduce high-resolution spectra by using short dipole trajectories. The method converges with as little as 100 a.u. dipole trajectories for some systems, though the difficulty converging increases with the spectral density. We also introduce an error estimate of the fit, reliably assessing its convergence and hence the quality of the approximated spectrum.
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