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Title: Computationally efficient dielectric calculations of molecular crystals

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.
Authors:
 [1] ; ;  [2]
  1. Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853 (United States)
  2. Department of Physics, Cornell University, Ithaca, New York 14853 (United States)
Publication Date:
OSTI Identifier:
22415919
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 21; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DECOMPOSITION; DIELECTRIC MATERIALS; DIELECTRIC PROPERTIES; EIGENVALUES; MOLECULAR CRYSTALS; MOLECULES; ORGANIC SEMICONDUCTORS; POTENTIALS; SOLIDS; SURFACES