Title Non-linear optical response in atoms, molecules and clusters : an explicit time dependent density functional approach / Vladimir Goncharov

Published Cham : Springer, [2014]

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Description 1 online resource : illustrations Series SpringerBriefs in molecular science, 2191-5415 SpringerBriefs in molecular science. Contents 880-01 Introduction -- Response functions -- Density Functional Perturbation Theory -- Real Time method -- Response Functions from Real Time TDDFT.- Nonlinear Response in Atoms, Molecules and Clusters -- Extension to Condensed Matter and Outlook 880-01/(S Machine generated contents note: 1. Introduction -- 1.1. Need for Highly Nonlinear Optical Materials -- 1.2. Nonlinear Optical Phenomena in Terms of Response Functions -- 1.3. Brief Account of Nonlinear Optical Processes -- 1.3.1. Second Harmonic Generation -- 1.3.2. Optical Rectification -- 1.3.3. Electric Field Induced Second Harmonic -- 1.3.4. Self-focusing -- 1.3.5. Two Photon Absorption -- 1.3.6. Electro-Optic Kerr Effect -- References -- 2. Response Functions -- 2.1. Causal Response -- 2.2. Kramers-Kronig -- 2.3. Symmetry Relations -- 2.3.1. Permutation Symmetries -- 2.3.2. Structural Symmetries -- 2.4. Quantum Field Theory Response Formalism -- 2.5. Diagrammatic Technique for Susceptibilities -- References -- 3. Density Functional Perturbation Theory -- 3.1. Original Sternheimer Method -- 3.2. Modified Sternheimer Method -- 3.3. Greens Function Approach to DFPT -- 3.4. Dyson Equation of DFPT -- 3.5. Dynamic Sternheimer Equation -- 3.6. Sternheimer Method for Nonlinear Response -- 3.7. Algorithm for Solving DFPT Equations -- 3.7.1. Sternheimer Equation Iteration -- 3.7.2. Self Consistent Iteration -- 3.7.3. Linear Polarizability -- 3.7.4. First Hyperpolarizability -- 3.8. Illustration of the Modified Sternheimer Method -- References -- 4. Real Time Method -- 4.1. Adiabatic Local Density Approximation -- 4.2. Real-Time Evolution -- 4.3. Real-Space Implementation -- 4.4. Real Time Algorithm -- References -- 5. Response Functions from Real Time TDDFT -- 5.1. Method I: Reduction to a Linear System -- 5.1.1. Time Dependent Density -- 5.1.2. Extraction in Case of Isotropic Symmetry -- 5.1.3. Generalization -- 5.2. Locality of Nonlinear Response Under Monochromatic Excitation -- 5.3. Method II: Direct Evaluation -- 5.4. Role of the Convolution Integral g(ω) in Calculations of Response Functions -- 5.5. Method HI: Differentiation in Frequency Domain -- 5.6. Conclusion -- References -- 6. Nonlinear Response in Atoms, Molecules and Clusters -- 6.1. Numerical Considerations -- 6.2. Comparison to Experiment and DFPT Calculations -- 6.3. Silver Dimer -- 6.4. Summary -- References -- 7. Extension to Condensed Matter and Outlook -- 7.1. Calculations in Dense Media -- 7.2. Calculations in Case of Periodic Solids -- 7.3. Future Directions -- References Summary 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 Analysis chemie chemistry computationele chemie computational chemistry optische instrumenten optical instruments optica optics Chemistry (General) Chemie (algemeen) Bibliography Includes bibliographical references and index Notes Online resource; title from PDF title page (Ebsco, viewed September 10, 2014) Subject Nonlinear optics. Density functionals. Time-series analysis. SCIENCE -- Physics -- Optics & Light. Density functionals Nonlinear optics Time-series analysis Form Electronic book ISBN 9783319083209 3319083201 3319083198 9783319083193

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