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Calculations on nonlinear optical properties for large systems

The elongation method

  • Book
  • © 2015

Overview

Authors:
  1. Feng Long Gu

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

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  2. Yuriko Aoki

    1. Energy and Material Sciences, Kyushu University, Kasuga, Japan

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  3. Michael Springborg

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

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  4. Bernard Kirtman

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

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  • Written by a leading academic
  • Theory is applied to biological and nano systems
  • Includes details on how to implement the technique
  • Includes supplementary material: sn.pub/extras

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

Part of the book sub series: SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters (BRIEFSMAGNET)

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Table of contents (6 chapters)

  1. Front Matter

    Pages i-xvi
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  2. Survey of Nonlinear Optical Materials

    • Feng Long Gu, Yuriko Aoki, Michael Springborg, Bernard Kirtman
    Pages 1-8

  3. Quantum-Mechanical Treatment of Responses to Electric Fields—Molecular Systems

    • Feng Long Gu, Yuriko Aoki, Michael Springborg, Bernard Kirtman
    Pages 9-28

  4. Quantum-Mechanical Treatment of Responses to Electric Fields—Extended Systems

    • Feng Long Gu, Yuriko Aoki, Michael Springborg, Bernard Kirtman
    Pages 29-42

  5. The Elongation Method

    • Feng Long Gu, Yuriko Aoki, Michael Springborg, Bernard Kirtman
    Pages 43-65

  6. Applications of the Elongation Method to NLO Properties

    • Feng Long Gu, Yuriko Aoki, Michael Springborg, Bernard Kirtman
    Pages 67-83

  7. Future Prospects

    • Feng Long Gu, Yuriko Aoki, Michael Springborg, Bernard Kirtman
    Pages 85-86

  8. Back Matter

    Pages 87-93
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Keywords

About this book

For design purposes one needs to relate the structure of proposed materials to their NLO (nonlinear optical) and other properties, which is a situation where theoretical approaches can be very helpful in providing suggestions for candidate systems that subsequently can be synthesized and studied experimentally. This brief describes the quantum-mechanical treatment of the response to one or more external oscillating electric fields for molecular and macroscopic, crystalline systems. To calculate NLO properties of large systems, a linear scaling generalized elongation method for the efficient and accurate calculation is introduced. The reader should be aware that this treatment is particularly feasible for complicated three-dimensional and/or delocalized systems that are intractable when applied to conventional or other linear scaling methods.

Authors and Affiliations

  • School of Chemistry and Environment, South China Normal University, Guangzhou, China

    Feng Long Gu

  • Energy and Material Sciences, Kyushu University, Kasuga, Japan

    Yuriko Aoki

  • Physical and Theoretical Chemistry, University of Saarland, Saarbrücken, Germany

    Michael Springborg

  • Department of Chemistry and Biochemistry, University of California, Santa Barbara, USA

    Bernard Kirtman

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