Calculations on nonlinear optical properties for large systems The elongation method /
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...
| Main Authors: | , , , |
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| Corporate Author: | |
| Language: | English |
| Published: |
Cham :
Springer International Publishing : Imprint: Springer,
2015.
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| Edition: | 1st ed. 2015. |
| Series: | SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters,
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| Subjects: | |
| Online Access: | https://doi.org/10.1007/978-3-319-11068-4 |
| Summary: | 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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| Physical Description: | XVI, 93 p. 18 illus., 14 illus. in color. online resource. |
| ISBN: | 9783319110684 |
| ISSN: | 2730-7751 |