Related Experiment Video
Updated: Sep 3, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Bethe-Salpeter equation spectra for very large systems
Nadine C Bradbury1, Minh Nguyen1, Justin R Caram1
1Department of Chemistry and Biochemistry, UCLA, Los Angeles, California 90095-1569, USA.
Abstract:
We present a highly efficient method for the extraction of optical properties of very large molecules via the Bethe-Salpeter equation. The crutch of this approach is the calculation of the action of the effective Coulombic interaction, W, through a stochastic time-dependent Hartree propagation, which uses only ten stochastic orbitals rather than propagating the full sea of occupied states. This leads to a scaling that is at most cubic in system size with trivial parallelization of the calculation. We apply this new method to calculate the spectra and electronic density of the dominant excitons of a carbon-nanohoop bound fullerene system with 520 electrons using less than 4000 core hours.
More Related Videos
08:12Author Spotlight: Exploring Light-Driven Chemical Reactions and Energy-Harnessing Devices in Photochemical Research
Published on: February 16, 2024
07:11ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis
Published on: August 19, 2021
Related Concept Videos
¹H NMR: Interpreting Distorted and Overlapping Signals
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
Emission Spectra
UV–Vis Spectroscopy of Conjugated Systems
One of the factors influencing λmax is the extent...
UV–Vis Spectroscopy: Molecular Electronic Transitions
UV–Vis Spectroscopy: Woodward–Fieser Rules
UV–Vis Spectroscopy: Beer–Lambert Law