Calculations on nonlinear optical properties for large systems : The elongation method

Gu, Feng Long; Aoki, Yuriko; Springborg, Michael (EDT); Kirtman, Bernard (EDT)

ISBN 10: 3319110675 / ISBN 13: 9783319110677

Published by Springer, 2014

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Bibliographic Details

• Title: Calculations on nonlinear optical properties for large systems : The elongation method
• Publisher: Springer
• Publication Date: 2014
• Language: English
• ISBN 10: 3319110675
• ISBN 13: 9783319110677
• Binding: Soft cover
• Condition: As New

About this title

Synopsis

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.