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

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Computational Protocol to Evaluate Electron-Phonon Interactions Within Density Matrix Perturbation Theory.

Han Yang^1,2, Marco Govoni^2,3, Arpan Kundu²

¹Department of Chemistry, University of Chicago, Chicago, Illinois 60637, United States.

Journal of Chemical Theory and Computation

|September 20, 2022

Summary

This summary is machine-generated.

We developed a new computational method to calculate electron-phonon interactions in materials. This approach efficiently captures non-adiabatic and frequency-dependent effects for molecules and solids.

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Area of Science:

Condensed Matter Physics
Materials Science
Computational Chemistry

Background:

Electron-phonon interactions are crucial for understanding material properties.
Accurate calculation of these interactions, especially non-adiabatic and frequency-dependent effects, remains computationally challenging.
Existing methods often struggle with hybrid functionals or spin-polarized systems.

Purpose of the Study:

To present a novel computational protocol for calculating non-adiabatic, frequency-dependent electron-phonon self-energies.
To enable the evaluation of electron-phonon interactions using hybrid functionals and for spin-polarized systems.
To demonstrate the efficiency and applicability of the method for both molecular and solid-state systems.

Main Methods:

Density matrix perturbation theory.
Development of a computational protocol to obtain non-adiabatic, frequency-dependent electron-phonon self-energies.
Implementation allowing for hybrid functionals and spin-polarized calculations.

Main Results:

The computational overhead for including dynamical and non-adiabatic terms is negligible.
Successful application to molecules, pristine solids, and defective solids.
Accurate calculation of electron-phonon self-energies is achieved.

Conclusions:

The presented protocol offers an efficient and versatile tool for studying electron-phonon interactions.
The method is applicable across a range of systems, including complex materials.
This work advances the computational study of electron-phonon coupling in condensed matter and molecular systems.