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Updated: Dec 19, 2025

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

Relativistic short-range exchange energy functionals beyond the local-density approximation.

Julien Paquier¹, Emmanuel Giner¹, Julien Toulouse¹

¹Laboratoire de Chimie Théorique (LCT), Sorbonne Université and CNRS, F-75005 Paris, France.

The Journal of Chemical Physics

|June 8, 2020

Summary

This summary is machine-generated.

We developed new relativistic exchange functionals for density-functional theory, improving accuracy for heavy elements in chemical compounds. These functionals enhance calculations in relativistic range-separated density-functional theory.

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Area of Science:

Quantum Chemistry
Computational Physics
Materials Science

Background:

Accurate modeling of electron exchange interactions is crucial for relativistic quantum chemistry.
Existing methods struggle with accuracy for heavy elements in relativistic calculations.
Four-component relativistic range-separated density-functional theory (DFT) requires improved exchange energy functionals.

Purpose of the Study:

To develop novel relativistic short-range exchange energy functionals for four-component relativistic DFT.
To enhance the accuracy of exchange energy calculations, particularly for systems with heavy elements.
To improve the performance of DFT for chemical compounds containing heavy atoms.

Main Methods:

Development of relativistic short-range exchange energy functionals based on the Dirac-Coulomb Hamiltonian in the no-pair approximation.
Improvement of the short-range local-density approximation (LDA) exchange functional using on-top exchange pair density.
Creation of a relativistic short-range generalized-gradient approximation (GGA) exchange functional.

Main Results:

The new relativistic short-range GGA exchange functional achieves high accuracy for small range-separation parameters.
Tests on isoelectronic series (He, Be, Ne, Ar) up to high nuclear charges show maximal relative percentage errors of 3% for exchange energies.
The developed functionals demonstrate improved performance for relativistic DFT calculations.

Conclusions:

The new relativistic short-range exchange functionals represent a significant advancement for four-component relativistic DFT.
These functionals enhance the predictive power of DFT for chemical compounds containing heavy elements.
The improved accuracy facilitates more reliable theoretical studies in fields involving heavy element chemistry.