Computation of Electromagnetic Properties of Molecular Ensembles.

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 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 comput

SUBMITTER: Fernandez-Corbaton I 

PROVIDER: S-EPMC7317848 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature