Calculations on nonlinear optical properties for large systems : the elongation method /: the elongation method. ([2015])

• Record Type: Book
• Further Information: Note: Feng Long Gu, Yuriko Aoki, Michael Springborg, Bernard Kirtman.
• Authors: Gu, Feng Long; Aoki, Yuriko; Springborg, Michael; Kirtman, Bernard
• Contents: Preface; Acknowledgments; Contents; Acronyms; 1 Survey of Nonlinear Optical Materials; 1.1 Introduction; 1.2 Some Important Nonlinear Optical Processes; 1.2.1 Second-Order NLO Processes; 1.2.2 Third-Order NLO Processes; 1.2.3 Other NLO Processes; 1.3 Nonlinear Optical Materials; 1.4 Conversion Factors; References; 2 Quantum-Mechanical Treatment of Responses to Electric Fields -- Molecular Systems; 2.1 Introduction; 2.2 Clamped Nucleus Sum-Over-States Electronic (Hyper)polarizabilities; 2.3 Time-Dependent Hartree-Fock and DFT (Clamped Nucleus) Electronic Properties. 2.4 Solving the TDHF and TDDFT Equations2.5 Vibrational Linear and Nonlinear Polarizabilities; References; 3 Quantum-Mechanical Treatment of Responses to Electric Fields -- Extended Systems; 3.1 Introduction; 3.2 The Choice of the Gauge: Scalar and Vector Potentials; 3.3 Thermodynamic Limit; 3.4 Infinite Periodic Systems in Static and Dynamic Electric Fields; 3.5 TDHF and TDDFT Equations for Infinite Periodic Systems; References; 4 The Elongation Method; 4.1 Introduction; 4.2 Localization Scheme for the Elongation Method; 4.3 ELG-SCF; 4.4 ELG-CUTOFF Method. 4.5 Results for Quasi-One-Dimensional Systems with Large Unit Cells4.6 Generalized Elongation (G-ELG) Method; 4.7 Some Applications of the G-ELG Method; 4.7.1 Cyclic Array of Meso-Meso Linked Porphyrins; 4.7.2 Por-(nT)-C60 Wire-Systems; 4.8 ELG-LMP2 Method; 4.9 ELG-LCIS Method; References; 5 Applications of the Elongation Method to NLO Properties; 5.1 Introduction; 5.2 ELG-FF Method; 5.3 ELG-CPHF/CPKS Method; 5.4 Examples of Applications of ELG-FF and ELG-CPHF; 5.4.1 Linear Array of Meso-Meso Linked Porphyrins; 5.4.2 Water Chain Model System; References; 6 Future Prospects; Glossary; Index.
• Publisher Details: Cham : Springer
• Publication Date: 2015
• Extent: 1 online resource (xvi, 93 pages), illustrations (some color)
• Subjects: 535.2; Chemistry; Nonlinear optics; SCIENCE -- Physics -- Optics & Light; Nonlinear optics; Science -- Electricity; Technology & Engineering -- Nanotechnology & MEMS; Science -- Life Sciences -- Biochemistry; Optical physics; Nanotechnology; Proteins; Nanotechnology; Biochemistry; Science -- Chemistry -- Physical & Theoretical; Quantum & theoretical chemistry; Electronic books
• Languages: English
• ISBNs: 9783319110684; 3319110683; 3319110675; 9783319110677
• Related ISBNs: 9783319110677
• Notes: Note: Includes bibliographical references and index.; Note: Online resource; title from PDF title page (EBSCO, viewed December 3, 2014).
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.