Overview
- Written by a leading academic
- Theory is applied to biological and nano systems
- Includes details on how to implement the technique
- Includes supplementary material: sn.pub/extras
Part of the book series: SpringerBriefs in Molecular Science (BRIEFSMOLECULAR)
Part of the book sub series: SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters (BRIEFSMAGNET)
Access this book
Tax calculation will be finalised at checkout
Other ways to access
Table of contents(6 chapters)
About this book
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.
Authors and Affiliations
-
School of Chemistry and Environment, South China Normal University, Guangzhou, China
Feng Long Gu
-
Energy and Material Sciences, Kyushu University, Kasuga, Japan
Yuriko Aoki
-
Physical and Theoretical Chemistry, University of Saarland, Saarbrücken, Germany
Michael Springborg
-
Department of Chemistry and Biochemistry, University of California, Santa Barbara, USA
Bernard Kirtman
Bibliographic Information
Book Title: Calculations on nonlinear optical properties for large systems
Book Subtitle: The elongation method
Authors: Feng Long Gu, Yuriko Aoki, Michael Springborg, Bernard Kirtman
Series Title: SpringerBriefs in Molecular Science
DOI: https://doi.org/10.1007/978-3-319-11068-4
Publisher: Springer Cham
eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)
Copyright Information: The Author(s) 2015
Softcover ISBN: 978-3-319-11067-7Published: 03 December 2014
eBook ISBN: 978-3-319-11068-4Published: 20 November 2014
Series ISSN: 2191-5407
Series E-ISSN: 2191-5415
Edition Number: 1
Number of Pages: XVI, 93
Number of Illustrations: 4 b/w illustrations, 14 illustrations in colour
Topics: Theoretical and Computational Chemistry, Classical Electrodynamics, Nanotechnology, Protein Science