Click Here to Download: https://ouo.io/b6lxss Calculations on nonlinear optical properties for large systems The elongation method By: Feng Long Gu; Yuriko Aoki; Michael Springborg; Bernard Kirtman Publisher: Springer Print ISBN: 9783319110677, 3319110675 eText ISBN: 9783319110684, 3319110683 Copyright year: 2015 Format: EPUB Available from $ 69.99 USD SKU 9783319110684 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.
