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

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Published on: May 27, 2020

Exchange energies with forces in density-functional theory.

Nicolas Tancogne-Dejean¹, Markus Penz^2,3, Andre Laestadius^2,4

¹Max Planck Institute for the Structure and Dynamics of Matter and Center for Free-Electron Laser Science and Department of Physics, Luruper Chaussee 149, 22761 Hamburg, Germany.

The Journal of Chemical Physics

|January 8, 2024

Summary

We introduce a novel force-based approach for density-functional theory, offering a computationally efficient alternative to energy-based methods for approximating exchange-correlation potentials and energies.

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Area of Science:

Quantum Chemistry
Computational Physics
Materials Science

Background:

Density-functional theory (DFT) is a cornerstone for electronic structure calculations.
Approximations to exchange-correlation functionals are crucial for DFT accuracy.
Current methods often rely on energy functionals, which can be computationally intensive.

Purpose of the Study:

To develop a new, computationally efficient route for approximating exchange-correlation potentials and energies in DFT.
To explore the use of exact force expressions as an alternative to energy functionals.
To establish a framework for developing nonlocal and nonadiabatic approximations.

Main Methods:

Replacing energy functionals with physically equivalent exact force expressions.
Splitting force differences into Hartree, exchange, and correlation components.
Solving a Poisson equation for scalar potentials and utilizing transverse forces for vector potentials.

Main Results:

The force-based method yields scalar and vector potentials, with vector potentials satisfying exact constraints.
The force-based local-exchange potential and energy show good agreement with the optimized effective potential method.
This approach offers a promising alternative to traditional energy-based methods.

Conclusions:

The force-based approach provides a numerically inexpensive and effective route for DFT approximations.
It opens avenues for developing advanced, computationally tractable nonlocal and nonadiabatic approximations.
This method has significant implications for advancing electronic structure calculations.