Computationally efficient dielectric calculations of molecular crystals

Schwarz, Kathleen A.; Sundararaman, Ravishankar; Arias, T. A.

doi:10.1063/1.4921942

Title: Computationally efficient dielectric calculations of molecular crystals

Journal Article · Mon Jun 01 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4921942· OSTI ID:1370413

^[1];

^[2]; Arias, T. A. ^[2]

Cornell Univ., Ithaca, NY (United States). Dept. of Chemistry and Chemical Biology
Cornell Univ., Ithaca, NY (United States). Dept. of Physics

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. Here, this method can potentially be used to examine the effects of defects, disorder, and surfaces on the dielectric properties of molecular solids.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Energy Materials Center at Cornell (EMC2)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0001086

OSTI ID:: 1370413

Alternate ID(s):: OSTI ID: 1228619

Journal Information:: Journal of Chemical Physics, Vol. 142, Issue 21; Related Information: Emc2 partners with Cornell University (lead); Lawrence Berkeley National Laboratory; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 2 works

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