Calculations on nonlinear optical properties for large systems : The elongation method
著者
書誌事項
Calculations on nonlinear optical properties for large systems : The elongation method
（Springer briefs in molecular science / series editor, Seth C. Rasmussen, ・Electrical and magnetic properties of Atoms,
Springer, c2015
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内容説明・目次
内容説明
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.
目次
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.
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