Non-Linear Optical Response in Atoms, Molecules and Clusters

1. Front Matter

   Pages i-xi

   PDF

2. Introduction

   • Vladimir Goncharov

   Pages 1-7

3. Response Functions

   • Vladimir Goncharov

   Pages 9-19

4. Density Functional Perturbation Theory

   • Vladimir Goncharov

   Pages 21-34

5. Real Time Method

   • Vladimir Goncharov

   Pages 35-39

6. Response Functions from Real Time TDDFT

   • Vladimir Goncharov

   Pages 41-55

7. Nonlinear Response in Atoms, Molecules and Clusters

   • Vladimir Goncharov

   Pages 57-63

8. Extension to Condensed Matter and Outlook

   • Vladimir Goncharov

   Pages 65-67

9. Back Matter

   Pages 69-70

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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.

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

• Physics and Astronomy, Vanderbilt University, Nashville, USA

  Vladimir Goncharov

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