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

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New-Generation Electron-Propagator Methods for Molecular Electron-Binding Energies.

Ernest Opoku¹, Filip Pawłowski¹, J V Ortiz¹

¹Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849-5312, United States.

The Journal of Physical Chemistry. A

|February 20, 2024

Summary

New electron-propagator methods offer accurate and efficient calculations of electron binding energies without adjustable parameters. These fully ab initio approaches provide interpretable results for electron detachment and attachment processes.

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Area of Science:

Quantum chemistry
Computational physics

Background:

Accurate calculation of electron binding energies is crucial for understanding molecular and atomic systems.
Previous methods often lacked accuracy, efficiency, or interpretability.

Purpose of the Study:

To introduce and validate a new generation of electron-propagator methods for calculating electron binding energies.
To assess the accuracy, efficiency, and interpretability of these novel computational procedures.

Main Methods:

Development of fully ab initio electron-propagator methods.
Implementation of easily interpreted self-energy approximations and explicitly renormalized methods.
Utilizing a Hermitized, intermediately normalized superoperator metric based on Hartree-Fock orbitals.

Main Results:

Cubic scaling methods achieve mean absolute errors (MAEs) of 0.2-0.3 eV for electron detachment/attachment.
Fifth-power scaling methods yield MAEs below 0.1 eV.
Approximate renormalization offers efficiency gains for electron detachment calculations.

Conclusions:

The new generation of methods surpasses previous ones in accuracy, efficiency, and interpretability.
These methods provide valuable insights into final-state orbital relaxation and differential correlation effects.
The employed computational protocols demonstrate excellent predictive power against experimental and theoretical standards.