Calculations on nonlinear optical properties for large systems The elongation method /

• Κύριοι συγγραφείς: Gu, Feng Long (Συγγραφέας), Aoki, Yuriko (Συγγραφέας), Springborg, Michael (Συγγραφέας), Kirtman, Bernard (Συγγραφέας)
• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Cham : Springer International Publishing : Imprint: Springer, 2015.
• Σειρά: SpringerBriefs in Molecular Science,
• Θέματα: Chemistry.; Chemistry, Physical and theoretical.; Proteins.; Optics.; Electrodynamics.; Nanotechnology.; Theoretical and Computational Chemistry.; Optics and Electrodynamics.; Protein 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. 

 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.