Calculations on nonlinear optical properties for large systems

The elongation method

Nonfiction, Science & Nature, Science, Chemistry, Physical & Theoretical, Physics, Electricity
Cover of the book Calculations on nonlinear optical properties for large systems by Feng Long Gu, Yuriko Aoki, Michael Springborg, Bernard Kirtman, Springer International Publishing
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Author: Feng Long Gu, Yuriko Aoki, Michael Springborg, Bernard Kirtman ISBN: 9783319110684
Publisher: Springer International Publishing Publication: November 20, 2014
Imprint: Springer Language: English
Author: Feng Long Gu, Yuriko Aoki, Michael Springborg, Bernard Kirtman
ISBN: 9783319110684
Publisher: Springer International Publishing
Publication: November 20, 2014
Imprint: Springer
Language: English

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.

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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.

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