Calculations on nonlinear optical properties for large systems: The elongation method (SpringerBriefs in Molecular Science / SpringerBriefs in . Properties of Atoms, Molecules, and Clusters)

Gu, Feng Long, Aoki, Yuriko, Springborg, Michael, Kirtman, B

ISBN 10: 3319110675 / ISBN 13: 9783319110677

Editore: Springer, 2014

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Dati bibliografici

• Titolo: Calculations on nonlinear optical properties for large systems: The elongation method (SpringerBriefs in Molecular Science / SpringerBriefs in . Properties of Atoms, Molecules, and Clusters)
• Editore: Springer
• Data di pubblicazione: 2014
• Lingua: Inglese
• ISBN 10: 3319110675
• ISBN 13: 9783319110677
• Rilegatura: Paperback
• Condizione: Like New
• Tipo di libro: book

Descrizione articolo

Riassunto

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.

Contenuti

Survey of Nonlinear Optical Materials.- Quantum-Mechanical Treatment of Responses to Electric Fields — Molecular Systems.- Quantum-Mechanical Treatment of Responses to Electric Fields — Extended Systems.- The Elongation Method.- Applications of the Elongation Method to NLO Properties.- Future Prospects.