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000724478 019__ $$a908090242
000724478 020__ $$a9783319110684$$qelectronic book
000724478 020__ $$a3319110683$$qelectronic book
000724478 020__ $$z9783319110677
000724478 035__ $$aSP(OCoLC)ocn896824746
000724478 035__ $$aSP(OCoLC)896824746$$z(OCoLC)908090242
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000724478 049__ $$aISEA
000724478 050_4 $$aQC446.2$$bG8 2015eb
000724478 08204 $$a535.2$$223
000724478 1001_ $$aGu, Feng Long,$$eauthor.
000724478 24510 $$aCalculations on nonlinear optical properties for large systems$$h[electronic resource] :$$bthe elongation method /$$cFeng Long Gu, Yuriko Aoki, Michael Springborg, Bernard Kirtman.
000724478 264_1 $$aCham :$$bSpringer,$$c[2015]
000724478 264_4 $$c©2015
000724478 300__ $$a1 online resource (xvi, 93 pages) :$$billustrations (some color).
000724478 336__ $$atext$$btxt$$2rdacontent
000724478 337__ $$acomputer$$bc$$2rdamedia
000724478 338__ $$aonline resource$$bcr$$2rdacarrier
000724478 4901_ $$aSpringerBriefs in molecular science. Electrical and magnetic properties of atoms, molecules and clusters
000724478 504__ $$aIncludes bibliographical references and index.
000724478 5050_ $$aPreface; 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
000724478 5058_ $$a2.4 Solving the TDHF and TDDFT Equations2.5 Vibrational Linear and Nonlinear Polarizabilities; References; 3 Quantum-Mechanical Treatment of Responses to Electric Fields -- Extended Systems; 3.1 Introduction; 3.2 The Choice of the Gauge: Scalar and Vector Potentials; 3.3 Thermodynamic Limit; 3.4 Infinite Periodic Systems in Static and Dynamic Electric Fields; 3.5 TDHF and TDDFT Equations for Infinite Periodic Systems; References; 4 The Elongation Method; 4.1 Introduction; 4.2 Localization Scheme for the Elongation Method; 4.3 ELG-SCF; 4.4 ELG-CUTOFF Method
000724478 5058_ $$a4.5 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
000724478 506__ $$aAccess limited to authorized users.
000724478 520__ $$aFor 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 a.
000724478 588__ $$aDescription based on online resource; title from PDF title page (viewed December 3, 2014).
000724478 650_0 $$aNonlinear optics.
000724478 7001_ $$aAoki, Yuriko,$$eauthor.
000724478 7001_ $$aSpringborg, Michael,$$eauthor.
000724478 7001_ $$aKirtman, Bernard,$$eauthor.
000724478 77608 $$iPrint version:$$aGu, Feng Long$$tCalculations on nonlinear optical properties for large systems : The elongation method$$dCham : Springer International Publishing,c2014$$z9783319110677
000724478 830_0 $$aSpringerBriefs in molecular science.$$pElectrical and magnetic properties of atoms, molecules, and clusters.
000724478 852__ $$bebk
000724478 85640 $$3SpringerLink$$uhttps://univsouthin.idm.oclc.org/login?url=http://link.springer.com/10.1007/978-3-319-11068-4$$zOnline Access$$91397441.1
000724478 909CO $$ooai:library.usi.edu:724478$$pGLOBAL_SET
000724478 980__ $$aEBOOK
000724478 980__ $$aBIB
000724478 982__ $$aEbook
000724478 983__ $$aOnline
000724478 994__ $$a92$$bISE