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Updated: Jul 6, 2026

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

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Published on: May 27, 2020

Size extensivity of the direct optimized effective potential method.

Tim Heaton-Burgess¹, Aron J Cohen, Weitao Yang

¹Department of Chemistry, Duke University, Durham, NC 27708, USA.

The Journal of Chemical Physics

|March 26, 2008

Summary

This summary is machine-generated.

We studied the size extensivity of the direct optimized effective potential method. Using the Fermi-Amaldi potential can cause errors, but a van Leeuwen-Baerends potential offers a size-extensive solution.

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Area of Science:

Quantum Chemistry
Computational Physics

Background:

The optimized effective potential (OEP) method is crucial for accurate electronic structure calculations.
Size extensivity is a critical property ensuring that calculations scale correctly with system size.
The choice of reference potential in OEP construction impacts its properties, including size extensivity.

Purpose of the Study:

To investigate the size extensivity of the direct OEP procedure proposed by Yang and Wu.
To analyze the impact of the Fermi-Amaldi reference potential on size extensivity.
To explore alternative reference potentials for achieving size extensivity in OEP.

Main Methods:

Analysis of the direct optimized effective potential procedure.
Finite basis set construction of the local Kohn-Sham potential.
Evaluation of the Fermi-Amaldi and van Leeuwen-Baerends reference potentials.

Main Results:

The Fermi-Amaldi reference potential can lead to a lack of size extensivity in the direct OEP method.
The size extensivity error with the Fermi-Amaldi potential exhibits linear behavior with the number of electrons for separated monomers.
A reference potential derived from the van Leeuwen-Baerends potential demonstrates size extensivity while maintaining correct asymptotic behavior.

Conclusions:

The choice of reference potential is critical for the size extensivity of direct OEP methods.
The Fermi-Amaldi potential introduces a manageable, albeit present, size extensivity error.
The van Leeuwen-Baerends potential offers a viable alternative for size-extensive direct OEP implementations.