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

Article DOI: 10.3791/60598-v • 08:04 min • May 27th, 2020
May 27th, 2020 •
1, 2, 1, 1, 2
1Department of Chemistry and Biochemistry, California State University, East Bay, 2Department of Chemistry and Chemical Biology, University of California, Merced

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Summary
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Here, we present a protocol for parametrizing a tight-binding excitonic Hamiltonian for calculating optical absorption spectra and optoelectronic properties of molecular materials from first-principles quantum chemical calculations.

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Excitonic Hamiltonians Optical Absorption Spectra Optoelectronic Properties Molecular Aggregates Solids Quantum Chemical Calculations Bulk Molecular Materials Single Molecules Computational Guidance Organic Materials Photovoltaic Cells Optical Switches Fiber Optic Communications Procedure Filenaming Convention Error Checking Multi-molecular System Individual Molecules Cartesian Coordinates Ground State Point Charges Charge Options
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