The Resource Calculations on nonlinear optical properties for large systems : the elongation method, Feng Long Gu, Yuriko Aoki, Michael Springborg, Bernard Kirtman

Calculations on nonlinear optical properties for large systems : the elongation method, Feng Long Gu, Yuriko Aoki, Michael Springborg, Bernard Kirtman

Label
Calculations on nonlinear optical properties for large systems : the elongation method
Title
Calculations on nonlinear optical properties for large systems
Title remainder
the elongation method
Statement of responsibility
Feng Long Gu, Yuriko Aoki, Michael Springborg, Bernard Kirtman
Creator
Contributor
Author
Subject
Genre
Language
eng
Summary
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 a
Member of
Cataloging source
N$T
http://library.link/vocab/creatorName
Gu, Feng Long
Dewey number
535.2
Illustrations
illustrations
Index
index present
LC call number
QC446.2
LC item number
G8 2015eb
Literary form
non fiction
Nature of contents
  • dictionaries
  • bibliography
http://library.link/vocab/relatedWorkOrContributorName
  • Aoki, Yuriko
  • Springborg, Michael
  • Kirtman, Bernard
Series statement
SpringerBriefs in molecular science. Electrical and magnetic properties of atoms, molecules and clusters
http://library.link/vocab/subjectName
  • Nonlinear optics
  • SCIENCE
  • Nonlinear optics
  • Optical physics
  • Nanotechnology
  • Proteins
  • Quantum & theoretical chemistry
Label
Calculations on nonlinear optical properties for large systems : the elongation method, Feng Long Gu, Yuriko Aoki, Michael Springborg, Bernard Kirtman
Link
https://ezproxy.lib.ou.edu/login?url=http://link.springer.com/10.1007/978-3-319-11068-4
Instantiates
Publication
Copyright
Antecedent source
unknown
Bibliography note
Includes bibliographical references and index
Carrier category
online resource
Carrier category code
  • cr
Carrier MARC source
rdacarrier
Color
multicolored
Content category
text
Content type code
  • txt
Content type MARC source
rdacontent
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
Dimensions
unknown
Extent
1 online resource (xvi, 93 pages)
File format
unknown
Form of item
online
Isbn
9783319110684
Level of compression
unknown
Media category
computer
Media MARC source
rdamedia
Media type code
  • c
Note
SpringerLink
Other control number
10.1007/978-3-319-11068-4
Other physical details
illustrations (some color).
Quality assurance targets
not applicable
Reformatting quality
unknown
Sound
unknown sound
Specific material designation
remote
System control number
  • (OCoLC)896824746
  • (OCoLC)ocn896824746
Label
Calculations on nonlinear optical properties for large systems : the elongation method, Feng Long Gu, Yuriko Aoki, Michael Springborg, Bernard Kirtman
Link
https://ezproxy.lib.ou.edu/login?url=http://link.springer.com/10.1007/978-3-319-11068-4
Publication
Copyright
Antecedent source
unknown
Bibliography note
Includes bibliographical references and index
Carrier category
online resource
Carrier category code
  • cr
Carrier MARC source
rdacarrier
Color
multicolored
Content category
text
Content type code
  • txt
Content type MARC source
rdacontent
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
Dimensions
unknown
Extent
1 online resource (xvi, 93 pages)
File format
unknown
Form of item
online
Isbn
9783319110684
Level of compression
unknown
Media category
computer
Media MARC source
rdamedia
Media type code
  • c
Note
SpringerLink
Other control number
10.1007/978-3-319-11068-4
Other physical details
illustrations (some color).
Quality assurance targets
not applicable
Reformatting quality
unknown
Sound
unknown sound
Specific material designation
remote
System control number
  • (OCoLC)896824746
  • (OCoLC)ocn896824746

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