Calculations on nonlinear optical properties for large systems
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 exp...
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| Autors principals: | , , |
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| Format: | Llibre |
| Idioma: | English |
| Publicat: |
Springer
2015
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| Matèries: | |
| Accés en línia: | https://scholar.dlu.edu.vn/thuvienso/handle/DLU123456789/57684 |
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| Thư viện lưu trữ: | Thư viện Trường Đại học Đà Lạt |
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| Sumari: | 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. |
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