SpringerBriefs in Molecular Science: The elongation method

Gu, Feng Long; Aoki, Yuriko; Springborg, Michael; Kirtman, Bernard

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.

Details

Published by: Springer

Publication Date: 2014-12-03

Format: Paperback

ISBN-13: 9783319110677

DOI: 10.1007/978-3-319-11068-4

Dimensions: 235cm x155cm

Pages: 93