9783319110677 - SpringerBriefs in Molecular Science Calculations on nonlinear optical properties for large systems Kartoniert (TB)

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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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25.03.2025 um 11:00 Uhr

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9783319110677

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