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Title: Theoretical modeling of the linear and nonlinear optical properties of organic crystals within the rigorous local field theory (RLFT)

This contribution summarizes our current findings in the field of calculating and predicting the linear and second-order nonlinear electric susceptibility tensor components of organic crystals. The methodology used for this purpose is based on a combination of the electrostatic interaction scheme developed by Munn and his coworkers (RLFT) with high-level electronic structure calculations. We compare the results of calculations with available experimental data for several examples of molecular crystals. We show the quality of the final results is influenced by i) the chromophore geometry, ii) the method used for molecular properties calculations and iii) the partitioning scheme used. In conclusion we summarize further plans to improve the reliability and predictability of the method.
Authors:
 [1] ;  [2] ;  [1] ;  [3]
  1. Faculty of Chemistry, Jagiellonian University, ul. Ingardena 3, 30-060 Kraków (Poland)
  2. (Belgium)
  3. Laboratoire de Chemie Théorique, University of Namur, rue de Bruxelles 60, B-5000, Namur (Belgium)
Publication Date:
OSTI Identifier:
22391338
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1653; Journal Issue: 1; Conference: APMAS 2014: 4. International Congress in Advances in Applied Physics and Materials Science, Fethiye (Turkey), 24-27 Apr 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; COMPARATIVE EVALUATIONS; CRYSTALS; ELECTRICAL PROPERTIES; ELECTRONIC STRUCTURE; FIELD THEORIES; NONLINEAR OPTICS; NONLINEAR PROBLEMS; OPTICAL PROPERTIES; ORGANIC COMPOUNDS; RELIABILITY; TENSORS