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Related Experiment Video

Updated: May 17, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

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

Published on: May 27, 2020

Harnessing the meta-generalized gradient approximation for time-dependent density functional theory.

Jefferson E Bates1, Filipp Furche

  • 1Department of Chemistry, University of California-Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA.

The Journal of Chemical Physics
|November 7, 2012
PubMed
Summary
This summary is machine-generated.

Current-dependent meta-generalized gradient approximations (cMGGAs) offer gauge-invariant kinetic energy densities, improving accuracy for time-dependent and current-carrying electronic states. These advancements enhance calculations of excitation energies and optical rotations.

Related Experiment Videos

Last Updated: May 17, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

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

Published on: May 27, 2020

Area of Science:

  • Computational Quantum Chemistry
  • Electronic Structure Theory
  • Density Functional Theory

Background:

  • Meta-generalized gradient approximations (MGGA) are standard for ground-state electronic structure.
  • Gauge variance in kinetic energy density (τ) limits MGGA applicability to dynamic and magnetic systems.
  • Existing MGGAs struggle with accuracy for time-dependent, excited, and current-carrying states.

Purpose of the Study:

  • To develop a gauge-invariant kinetic energy density (τ) for MGGAs.
  • To introduce current-dependent MGGAs (cMGGAs) for improved electronic structure calculations.
  • To assess the impact of cMGGAs on response properties and benchmark calculations.

Main Methods:

  • Constructed a gauge-invariant kinetic energy density (τ) using paramagnetic current density.
  • Developed current-dependent MGGAs (cMGGAs) by replacing τ with τ.
  • Implemented cMGGAs within the Kohn-Sham framework and analyzed response properties.

Main Results:

  • The new kinetic energy density τ satisfies τ(W)≤τ, ensuring gauge invariance.
  • cMGGAs demonstrate improved accuracy in iso-orbital regions for dynamic and current-carrying states.
  • Benchmark calculations show reduced outliers in excitation energies and improved optical rotation predictions.

Conclusions:

  • cMGGAs provide a robust and accurate alternative to standard MGGAs for a wider range of systems.
  • The inclusion of current dependence introduces a novel exchange-correlation kernel impacting response properties.
  • cMGGAs are recommended for all applications involving time-dependent or current-carrying electronic states.