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May 27, 2020
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Aquí, presentamos un protocolo para parametrizar un Hamiltoniano excitónico de fijación apretada para calcular espectros de absorción óptica y propiedades optoelectrónicas de materiales moleculares a partir de cálculos químicos cuánticos de primeros principios.
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Kocherzhenko, A. A., Shedge, S. V., Germaux, P. F., Heidarian, M., Isborn, C. M. Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids. J. Vis. Exp. (159), e60598, doi:10.3791/60598 (2020).
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