Calculations on nonlinear optical properties for large systems: The elongation method (Publisher series: Springer Briefs in Molecular Science.)

Gu, Feng Long (With Yuriko Aoki, Bernard Kirtman & Michael Springborg.)

ISBN 10: 3319110675 / ISBN 13: 9783319110677

Editore: Springer 978-3-319-11067-7, Cham

Riguardo questo articolo

[978-3-319-11067-7] 2015. (Trade paperback) Fine. 93pp. Illustrations, tables, formulas, references, index. Publisher series: Springer Briefs in Molecular Science. (Science, Chemistry, Science).

Codice articolo 159407

Dati bibliografici

• Titolo: Calculations on nonlinear optical properties for large systems: The elongation method (Publisher series: Springer Briefs in Molecular Science.)
• Editore: Springer 978-3-319-11067-7, Cham
• ISBN 10: 3319110675
• ISBN 13: 9783319110677
• Rilegatura: Brossura
• Cataloghi dei venditori:
  • Science and Technology

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.