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E-grāmata: Calculations on nonlinear optical properties for large systems: The elongation method

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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.

Survey of Nonlinear Optical Materials.- Quantum-Mechanical Treatment of Responses to Electric Fields Molecular Systems.- Quantum-Mechanical Treatment of Responses to Electric Fields Extended Systems.- The Elongation Method.- Applications of the Elongation Method to NLO Properties.- Future Prospects.
1 Survey of Nonlinear Optical Materials
1(8)
1.1 Introduction
1(2)
1.2 Some Important Nonlinear Optical Processes
3(3)
1.2.1 Second-Order NLO Processes
3(2)
1.2.2 Third-Order NLO Processes
5(1)
1.2.3 Other NLO Processes
6(1)
1.3 Nonlinear Optical Materials
6(1)
1.4 Conversion Factors
7(2)
References
8(1)
2 Quantum-Mechanical Treatment of Responses to Electric Fields---Molecular Systems
9(20)
2.1 Introduction
9(2)
2.2 Clamped Nucleus Sum-Over-States Electronic (Hyper)polarizabilities
11(1)
2.3 Time-Dependent Hartree-Fock and DFT (Clamped Nucleus) Electronic Properties
12(5)
2.4 Solving the TDHF and TDDFT Equations
17(3)
2.5 Vibrational Linear and Nonlinear Polarizabilities
20(9)
References
26(3)
3 Quantum-Mechanical Treatment of Responses to Electric Fields---Extended Systems
29(14)
3.1 Introduction
29(1)
3.2 The Choice of the Gauge: Scalar and Vector Potentials
30(1)
3.3 Thermodynamic Limit
31(3)
3.4 Infinite Periodic Systems in Static and Dynamic Electric Fields
34(6)
3.5 TDHF and TDDFT Equations for Infinite Periodic Systems
40(3)
References
41(2)
4 The Elongation Method
43(24)
4.1 Introduction
43(2)
4.2 Localization Scheme for the Elongation Method
45(4)
4.3 ELG-SCF
49(1)
4.4 ELG-CUTOFF Method
50(1)
4.5 Results for Quasi-One-Dimensional Systems with Large Unit Cells
51(2)
4.6 Generalized Elongation (G-ELG) Method
53(2)
4.7 Some Applications of the G-ELG Method
55(4)
4.7.1 Cyclic Array of Meso-Meso Linked Porphyrins
55(1)
4.7.2 Por-(nT)-C60 Wire-Systems
56(3)
4.8 ELG-LMP2 Method
59(2)
4.9 ELG-LCIS Method
61(6)
References
63(4)
5 Applications of the Elongation Method to NLO Properties
67(18)
5.1 Introduction
67(1)
5.2 ELG-FF Method
67(2)
5.3 ELG-CPHF/CPKS Method
69(3)
5.4 Examples of Applications of ELG-FF and ELG-CPHF
72(13)
5.4.1 Linear Array of Meso-Meso Linked Porphyrins
72(8)
5.4.2 Water Chain Model System
80(1)
References
81(4)
6 Future Prospects
85(2)
Glossary 87(4)
Index 91
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