Computation of electromagnetic properties of molecular ensembles.

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ID: 101671
2020
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Abstract
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 computing the T-matrix of a cross-like arrangement of four copies of a chiral molecule from the time-dependent Hartree-Fock theory simulation data of a single 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. This holds for arbitrary arrangements of a large number of molecules, as well as for periodic or aperiodic molecular arrays.
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fernandezcorbaton2020computationchemphyschem Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Fernandez-Corbaton, Ivan;Beutel, Dominik;Rockstuhl, Carsten;Pausch, Ansgar;Klopper, Wim;
Journal Chemphyschem : a European journal of chemical physics and physical chemistry
Year 2020
DOI
10.1002/cphc.202000072
URL
Keywords
computational chemistry electromagnetic response molecular ensembles t-matrix techniques

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