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Computationally efficient dielectric calculations of molecular crystals

Cornell Affiliated Author(s)

Author

K.A. Schwarz
R. Sundararaman
Tomas Arias

Abstract

The microscopic dielectric response is a key quantity for electronic materials such as organic semiconductors. Calculations of this response for molecular crystals are currently either expensive or rely on extreme simplifications such as multipole expansions which lack microscopic detail. We present an alternate approach using a microscopic analogue of the Clausius-Mossotti equation, which constructs the dielectric response of a crystal from an eigenvalue decomposition of the dielectric response of individual molecules. This method can potentially be used to examine the effects of defects, disorder, and surfaces on the dielectric properties of molecular solids. © 2015 AIP Publishing LLC.

Date Published

Journal

Journal of Chemical Physics

Volume

142

Issue

21

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84930670520&doi=10.1063%2f1.4921942&partnerID=40&md5=6e443d64787bf24735db50bf67530570

DOI

10.1063/1.4921942

Group (Lab)

Tomas Arias Group

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