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Updated: May 2, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

Optical response of extended systems using time-dependent density functional theory.

S Sharma¹, J K Dewhurst, E K U Gross

¹Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, 06120, Halle, Germany, sharma@mpi-halle.mpg.de.

Topics in Current Chemistry

|March 21, 2014

Summary

This study explores time-dependent density functional theory and its approximations for understanding excitonic physics in various insulators. The research evaluates how well these methods capture spectral features, offering insights into electronic behavior.

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Area of Science:

Computational Physics
Quantum Chemistry
Materials Science

Background:

Time-dependent density functional theory (TDDFT) is a powerful quantum mechanical approach for studying the electronic structure of matter.
The Runge-Gross theorem provides a fundamental basis for TDDFT.
Understanding excitonic physics is crucial for predicting material properties in response to electromagnetic fields.

Purpose of the Study:

To introduce time-dependent density functional theory (TDDFT).
To present an equation for linear response within TDDFT.
To investigate the efficacy of various exchange-correlation kernel approximations in capturing excitonic physics.

Main Methods:

Derivation of a linear response equation within TDDFT.
Application of modern exchange-correlation kernel approximations.
Analysis of absorption and electron energy loss spectra.

Main Results:

TDDFT provides a framework for studying excitonic effects.
The choice of exchange-correlation kernel significantly impacts the accuracy of predicted spectra.
Varying degrees of excitonic physics were observed in Si, diamond, LiF, and Ar.

Conclusions:

The study highlights the importance of selecting appropriate approximations in TDDFT for accurate spectral predictions.
TDDFT, with suitable approximations, can effectively model excitonic phenomena in insulators.
Further refinement of exchange-correlation kernels is needed for precise descriptions of electronic excitations.