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Calculations on nonlinear optical properties for large systems

The elongation method

  • Feng Long Gu
  • Yuriko Aoki
  • Michael Springborg
  • Bernard Kirtman

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

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

Table of contents

  1. Front Matter
    Pages i-xvi
  2. Feng Long Gu, Yuriko Aoki, Michael Springborg, Bernard Kirtman
    Pages 1-8
  3. Feng Long Gu, Yuriko Aoki, Michael Springborg, Bernard Kirtman
    Pages 9-28
  4. Feng Long Gu, Yuriko Aoki, Michael Springborg, Bernard Kirtman
    Pages 29-42
  5. Feng Long Gu, Yuriko Aoki, Michael Springborg, Bernard Kirtman
    Pages 43-65
  6. Feng Long Gu, Yuriko Aoki, Michael Springborg, Bernard Kirtman
    Pages 67-83
  7. Feng Long Gu, Yuriko Aoki, Michael Springborg, Bernard Kirtman
    Pages 85-86
  8. Back Matter
    Pages 87-93

About this book

Introduction

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.

Keywords

(hyper)Polarizability Application of the Elongation Method Elongation Finite-Field (FF) Method Elongation nlo Polarizability Linear Scaling Methods Molecule Hyperpolarizability NLO Calculations for Large Systems NLO Phenomenon nlo Calculation

Authors and affiliations

  • Feng Long Gu
    • 1
  • Yuriko Aoki
    • 2
  • Michael Springborg
    • 3
  • Bernard Kirtman
    • 4
  1. 1.School of Chemistry and EnvironmentSouth China Normal UniversityGuangzhouChina
  2. 2.Energy and Material SciencesKyushu UniversityKasugaJapan
  3. 3.Physical and Theoretical ChemistryUniversity of SaarlandSaarbrückenGermany
  4. 4.Department of Chemistry and BiochemistryUniversity of CaliforniaSanta BarbaraUSA

Bibliographic information

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