Calculations on nonlinear optical properties for large systems: The elongation method (SpringerBriefs in Molecular Science) - Softcover

Gu, Feng Long; Aoki, Yuriko; Springborg, Michael; Kirtman, Bernard

Softcover

ISBN 10: 3319110675 ISBN 13: 9783319110677

Publisher: Springer, 2014

Synopsis

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.

About this title

From the Back Cover

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.

Edition details

• Publisher: Springer
• Publication date: 2014
• Language: English
• ISBN 10: 3319110675
• ISBN 13: 9783319110677
• Binding: Paperback
• Number of pages: 93