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Calculations on nonlinear optical properties for large systems: The elongation method [Repost]
![Calculations on nonlinear optical properties for large systems: The elongation method [Repost]](https://pixhost.icu/avaxhome/e8/c8/0036c8e8.jpeg)
Feng Long Gu, Yuriko Aoki, Michael Springborg, Beard Kirtman - Calculations on nonlinear optical properties for large systems: The elongation method
Published: 2014-11-21 | ISBN: 3319110675 | PDF | 93 pages | 4.21 MB
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.