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Computation of Electromagnetic Properties of Molecular Ensembles

Fernandez-Corbaton, Ivan 1; Beutel, Dominik 2; Rockstuhl, Carsten 1; Pausch, Ansgar ORCID iD icon 3; Klopper, Wim 1,3
1 Institut für Nanotechnologie (INT), Karlsruher Institut für Technologie (KIT)
2 Institut für Theoretische Festkörperphysik (TFP), Karlsruher Institut für Technologie (KIT)
3 Institut für Physikalische Chemie (IPC), Karlsruher Institut für Technologie (KIT)


We outline a methodology for efficiently computing the electromagnetic response of molecular ensembles. The methodology is based on the link that we establish between quantum‐chemical simulations and the transfer matrix (T‐matrix) approach, a common tool in physics and engineering. We exemplify and analyze the accuracy of the methodology by using the time‐dependent Hartree‐Fock theory simulation data of a single chiral molecule to compute the T‐matrix of a cross‐like arrangement of four copies of the molecule, and then computing the circular dichroism of the cross. The results are in very good agreement with full quantum‐mechanical calculations on the cross. Importantly, the choice of computing circular dichroism is arbitrary: Any kind of electromagnetic response of an object can be computed from its T‐matrix. We also show, by means of another example, how the methodology can be used to predict experimental measurements on a molecular material of macroscopic dimensions. This is possible because, once the T‐matrices of the individual components of an ensemble are known, the electromagnetic response of the ensemble can be efficiently computed. ... mehr

Verlagsausgabe §
DOI: 10.5445/IR/1000119598
Veröffentlicht am 24.08.2020
DOI: 10.1002/cphc.202000072
Zitationen: 19
Web of Science
Zitationen: 15
Zitationen: 18
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Institut für Physikalische Chemie (IPC)
Institut für Theoretische Festkörperphysik (TFP)
Publikationstyp Zeitschriftenaufsatz
Publikationsmonat/-jahr 05.2020
Sprache Englisch
Identifikator ISSN: 1439-4235, 1439-7641
KITopen-ID: 1000119598
HGF-Programm 43.23.01 (POF III, LK 01) Advanced Optical Lithography+Microscopy
Erschienen in ChemPhysChem
Verlag John Wiley and Sons
Band 21
Heft 9
Seiten 878–887
Vorab online veröffentlicht am 09.04.2020
Nachgewiesen in Dimensions
Web of Science
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