Calculations on nonlinear optical properties for large systems [electronic resource] : The elongation method

• Tác giả: Yuriko Aoki, Feng Long Gu, Bernard Kirtman, Michael Springborg
• ISBN-13: 978-3319110684
• Ký hiệu phân loại: 541.2 Theoretical chemistry
• Thông tin xuất bản: Cham : Springer International Publishing : Imprint: Springer, 2015.
• Mô tả vật lý: XVI, 93 p. 18 illus., 14 illus. in color. , online resource.
• Bộ sưu tập: Tài liệu truy cập mở
• ID: 309817
• Chủ đề: 1. Chemistry, Physical and theoretical; 2. Electrodynamics; 3. Nanotechnology; 4. Proteins ; 5. Theoretical Chemistry

Tóm tắt

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.