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

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

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8,170 Views

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08:04 min

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May 27, 2020

DOI:

10.3791/60598-v

DOI:
10.3791/60598-v

•

08:04 min
May 27, 2020

•

1 Views
, , , ,
1Department of Chemistry and Biochemistry,California State University, East Bay, 2Department of Chemistry and Chemical Biology,University of California, Merced

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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Kocherzhenko, A. A., Shedge, S. V., Germaux, P. F., Heidarian, M., Isborn, C. M. Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids. J. Vis. Exp. (159), e60598, doi:10.3791/60598 (2020).

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