Gu / Aoki / Springborg Calculations on nonlinear optical properties for large systems

The elongation method
1. Auflage 2014
ISBN: 978-3-319-11068-4
Verlag: Springer International Publishing
Format: PDF
Kopierschutz: 1 - PDF Watermark

E-Book, Englisch, 93 Seiten, eBook

Reihe: SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters

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.

Zielgruppe

Research

Autoren/Hrsg.

Gu, Feng Long

Aoki, Yuriko

Springborg, Michael

Kirtman, Bernard

Inhaltsverzeichnis

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.