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

Reihe: SpringerBriefs in Molecular Science

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/Hrsg.

Gu, Feng Long

Aoki, Yuriko

Springborg, Michael

Kirtman, Bernard