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Calculations on nonlinear optical properties for large systems pp 67–83Cite as

Applications of the Elongation Method to NLO Properties

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Part of the book series: SpringerBriefs in Molecular Science ((BRIEFSMAGNET))

Abstract

In this chapter we present our methodologies for calculating L&NLO properties of large systems using the ELG approach. In addition to the issue of linear scaling, the accuracy of the calculated field-free, finite field and NLO properties is established through comparison with conventional finite-system and infinite-periodic-system calculations. Results are presented for quasilinear systems including conjugated polymers, nanotubes, nanowires, etc. A second set of calculations is presented to demonstrate the applicability of the ELG to large systems that are not quasilinear. For such systems there may be significant interactions between fragments that are not directly connected in the build-up process. We show that these interactions are properly taken into account within the framework of the ELG method.

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Authors and Affiliations

  1. School of Chemistry and Environment, South China Normal University, Guangzhou, Guangdong, China

    Feng Long Gu

  2. Department of Energy and Material Sciences, Kyushu University, Kasuga, Fukuoka, Japan

    Yuriko Aoki

  3. Physical and Theoretical Chemistry, University of Saarland, Saarbrücken, Germany

    Michael Springborg

  4. Department of Chemistry and Biochemistry, University of California, Santa Barbara, CA, USA

    Bernard Kirtman

Authors
  1. Feng Long Gu
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  2. Yuriko Aoki
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  3. Michael Springborg
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  4. Bernard Kirtman
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Correspondence to Feng Long Gu .

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Gu, F.L., Aoki, Y., Springborg, M., Kirtman, B. (2015). Applications of the Elongation Method to NLO Properties. In: Calculations on nonlinear optical properties for large systems. SpringerBriefs in Molecular Science(). Springer, Cham. https://doi.org/10.1007/978-3-319-11068-4_5

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