Calculations on nonlinear optical properties for large systems / SpringerBriefs in Molecular Science (PDF)
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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.
- Autoren: Feng Long Gu , Yuriko Aoki , Michael Springborg , Bernard Kirtman
- 2014, 2015, 93 Seiten, Englisch
- Verlag: Springer-Verlag GmbH
- ISBN-10: 3319110683
- ISBN-13: 9783319110684
- Erscheinungsdatum: 20.11.2014
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- Größe: 4.24 MB
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