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Chemistry - Theoretical and Computational Chemistry | Non-Linear Optical Response in Atoms, Molecules and Clusters - An Explicit Time Dependent Density

Non-Linear Optical Response in Atoms, Molecules and Clusters

An Explicit Time Dependent Density Functional Approach

Goncharov, Vladimir

2014, XI, 70 p. 11 illus., 8 illus. in color.

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  • About this book

  • Presents new and established techniques
  • For practitioners of theoretical models
  • A good companion to established texts
  • Suitable for automatic high throughput calculations
The aim of this brief is to present, in sufficient detail, a non-perturbative technique for calculating optical hyperpolarizabilities. The ability to efficiently compute hyperpolarizabilities, for a variety of different molecular systems, makes this brief invaluable for those engaged in the computational design of new electro-optical materials. The resulting computation is very predictable and suitable for automation, in contrast to perturbative methods that typically rely on iterative methods. The methodology which is wholly applicable to atoms, molecules, clusters (and with some modifications) to condensed matter, is described and illustrated at a level that is accessible to theoreticians and supplemented with details that should be of interest to practitioners.

Content Level » Research

Keywords » Hyperpolarizability - Molecules in Laser Field - Non-linear Optics - Time-dependent Density Functional Theor

Related subjects » Optical & Electronic Materials - Theoretical and Computational Chemistry

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