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Excitonic Hamiltonians til beregning af optiskabsorptionsspektre og optoelektroniske egenskaber af molekylære aggregater og faste stoffer
JoVE Journal
Chemistry
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JoVE Journal Chemistry
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
DOI:

08:04 min

May 27, 2020

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Chapters

  • 00:04Introduction
  • 00:57Multi-Molecular System Splitting and Generating Ground State Point Charges
  • 02:44Excitation Energy and Transition Density Calculation
  • 03:52Excitation Energy Extraction, Excitonic Coupling Calculation, and Excitonic Hamiltonian Setup
  • 06:28Results: Representative Structure and Calculated Spectrum for an Aggregate of Six YLD 124 Molecules
  • 07:20Conclusion

Summary

Automatic Translation

Her præsenterer vi en protokol for parametrizing en stram-bindende excitonic Hamiltonian til beregning af optiske absorptionsspektre og optoelektroniske egenskaber af molekylære materialer fra første-principper kvante kemiske beregninger.

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