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JoVE Journal Chemistry
Excitonic Hamiltonians for beregning av optisk absorpsjon spectra og optoelektroniske egenskaper molekylære aggregater og faste stoffer
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Excitonic Hamiltonians for beregning av optisk absorpsjon spectra og optoelektroniske egenskaper molekylære aggregater og faste stoffer

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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Her presenterer vi en protokoll for parametrisering av en tett bindende excitonic Hamiltonian for beregning av optisk absorpsjonspektra og optoelektroniske egenskaper av molekylære materialer fra førsteprinsipper kvantekjemiske beregninger.

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Kjemi Utgave 159 eksitonmodell multiskala modellering numeriske simuleringer absorpsjonsspektra molekylære materialer optoelektronikk
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