Electronic structure crystallography and functional motifs of materials:
Cover -- Title Page -- Copyright -- Contents -- About the Authors -- Foreword 1 -- Foreword 2 -- Preface -- Abbreviations -- Introduction -- Chapter 1 Overview of Electronic Structure Crystallography -- 1.1 Introduction -- 1.1.1 History of Electronic Structure Crystallography -- 1.1.2 The Beginnings...
Gespeichert in:
| Hauptverfasser: | , |
|---|---|
| Format: | Elektronisch E-Book |
| Sprache: | English |
| Veröffentlicht: |
Weinheim, Germany
Wiley-VCH
[2024]
|
| Online-Zugang: | DE-91 DE-29 Volltext |
| Zusammenfassung: | Cover -- Title Page -- Copyright -- Contents -- About the Authors -- Foreword 1 -- Foreword 2 -- Preface -- Abbreviations -- Introduction -- Chapter 1 Overview of Electronic Structure Crystallography -- 1.1 Introduction -- 1.1.1 History of Electronic Structure Crystallography -- 1.1.2 The Beginnings of X‐ray Crystallography and Quantum Mechanics -- 1.1.3 The Nascent Period of Experimental Electronic Structure Research -- 1.1.4 Developments of Pseudo‐atom Models -- 1.1.5 Developments of Experimental Electron‐density Matrix Models -- 1.1.6 Developments of Experimental Electron Wavefunction Models -- 1.1.7 Developments in Electron Diffraction‐Based Studies of Electronic Structures -- 1.2 Basic Descriptors of Electronic Structure -- 1.2.1 Electron Density -- 1.2.2 Residual Density -- 1.2.3 Deformation Density -- 1.2.4 Electron Wavefunction and Density Matrix -- 1.3 Experimental Characterization of Electronic Structure -- 1.3.1 Experimental Electronic Structure Measurement with X‐ray Single‐crystal Diffractometer -- 1.3.1.1 X‐ray Source -- 1.3.1.2 Goniometer -- 1.3.1.3 X‐ray Detector -- 1.3.1.4 Cryogenic Systems -- 1.3.2 Key Aspects of Experimental Electronic Structure Measurement -- 1.3.2.1 Single‐crystal Samples -- 1.3.2.2 Measurement Process -- 1.3.2.3 Data Correction -- 1.3.2.4 Examination of the Quality of Electronic Structure Refinement -- References -- Chapter 2 First‐Principles Calculations of the Electron Density Functions -- 2.1 Introduction -- 2.2 Basic Framework and Assumptions of the First‐Principles Calculations -- 2.3 Density Matrix and Density Function -- 2.3.1 Basic Definition -- 2.3.2 Electron Density -- 2.3.3 Momentum Density -- 2.4 Hartree-Fock (HF) and Kohn-Sham (KS) Methods -- 2.4.1 Basic Theoretical Framework -- 2.4.2 Periodic Solutions of Hartree-Fock (HF) and Kohn-Sham (KS) Equations. |
| Beschreibung: | 1 Online-Ressource (243 pages) Illustrationen, Diagramme |
| ISBN: | 9783527842315 9783527842322 9783527842339 |
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| 245 | 1 | 0 | |a Electronic structure crystallography and functional motifs of materials |c Guo Cong-Guo, Xiao-Ming Jiang |
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| 520 | 3 | |a Cover -- Title Page -- Copyright -- Contents -- About the Authors -- Foreword 1 -- Foreword 2 -- Preface -- Abbreviations -- Introduction -- Chapter 1 Overview of Electronic Structure Crystallography -- 1.1 Introduction -- 1.1.1 History of Electronic Structure Crystallography -- 1.1.2 The Beginnings of X‐ray Crystallography and Quantum Mechanics -- 1.1.3 The Nascent Period of Experimental Electronic Structure Research -- 1.1.4 Developments of Pseudo‐atom Models -- 1.1.5 Developments of Experimental Electron‐density Matrix Models -- 1.1.6 Developments of Experimental Electron Wavefunction Models -- 1.1.7 Developments in Electron Diffraction‐Based Studies of Electronic Structures -- 1.2 Basic Descriptors of Electronic Structure -- 1.2.1 Electron Density -- 1.2.2 Residual Density -- 1.2.3 Deformation Density -- 1.2.4 Electron Wavefunction and Density Matrix -- 1.3 Experimental Characterization of Electronic Structure -- 1.3.1 Experimental Electronic Structure Measurement with X‐ray Single‐crystal Diffractometer -- 1.3.1.1 X‐ray Source -- 1.3.1.2 Goniometer -- 1.3.1.3 X‐ray Detector -- 1.3.1.4 Cryogenic Systems -- 1.3.2 Key Aspects of Experimental Electronic Structure Measurement -- 1.3.2.1 Single‐crystal Samples -- 1.3.2.2 Measurement Process -- 1.3.2.3 Data Correction -- 1.3.2.4 Examination of the Quality of Electronic Structure Refinement -- References -- Chapter 2 First‐Principles Calculations of the Electron Density Functions -- 2.1 Introduction -- 2.2 Basic Framework and Assumptions of the First‐Principles Calculations -- 2.3 Density Matrix and Density Function -- 2.3.1 Basic Definition -- 2.3.2 Electron Density -- 2.3.3 Momentum Density -- 2.4 Hartree-Fock (HF) and Kohn-Sham (KS) Methods -- 2.4.1 Basic Theoretical Framework -- 2.4.2 Periodic Solutions of Hartree-Fock (HF) and Kohn-Sham (KS) Equations. | |
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| author | Guo, Guo-Cong Jiang, Xiao-Ming |
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| isbn | 9783527842315 9783527842322 9783527842339 |
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| spelling | Guo, Guo-Cong Verfasser aut Electronic structure crystallography and functional motifs of materials Guo Cong-Guo, Xiao-Ming Jiang Weinheim, Germany Wiley-VCH [2024] 1 Online-Ressource (243 pages) Illustrationen, Diagramme txt rdacontent c rdamedia cr rdacarrier Cover -- Title Page -- Copyright -- Contents -- About the Authors -- Foreword 1 -- Foreword 2 -- Preface -- Abbreviations -- Introduction -- Chapter 1 Overview of Electronic Structure Crystallography -- 1.1 Introduction -- 1.1.1 History of Electronic Structure Crystallography -- 1.1.2 The Beginnings of X‐ray Crystallography and Quantum Mechanics -- 1.1.3 The Nascent Period of Experimental Electronic Structure Research -- 1.1.4 Developments of Pseudo‐atom Models -- 1.1.5 Developments of Experimental Electron‐density Matrix Models -- 1.1.6 Developments of Experimental Electron Wavefunction Models -- 1.1.7 Developments in Electron Diffraction‐Based Studies of Electronic Structures -- 1.2 Basic Descriptors of Electronic Structure -- 1.2.1 Electron Density -- 1.2.2 Residual Density -- 1.2.3 Deformation Density -- 1.2.4 Electron Wavefunction and Density Matrix -- 1.3 Experimental Characterization of Electronic Structure -- 1.3.1 Experimental Electronic Structure Measurement with X‐ray Single‐crystal Diffractometer -- 1.3.1.1 X‐ray Source -- 1.3.1.2 Goniometer -- 1.3.1.3 X‐ray Detector -- 1.3.1.4 Cryogenic Systems -- 1.3.2 Key Aspects of Experimental Electronic Structure Measurement -- 1.3.2.1 Single‐crystal Samples -- 1.3.2.2 Measurement Process -- 1.3.2.3 Data Correction -- 1.3.2.4 Examination of the Quality of Electronic Structure Refinement -- References -- Chapter 2 First‐Principles Calculations of the Electron Density Functions -- 2.1 Introduction -- 2.2 Basic Framework and Assumptions of the First‐Principles Calculations -- 2.3 Density Matrix and Density Function -- 2.3.1 Basic Definition -- 2.3.2 Electron Density -- 2.3.3 Momentum Density -- 2.4 Hartree-Fock (HF) and Kohn-Sham (KS) Methods -- 2.4.1 Basic Theoretical Framework -- 2.4.2 Periodic Solutions of Hartree-Fock (HF) and Kohn-Sham (KS) Equations. Jiang, Xiao-Ming Verfasser aut Erscheint auch als Druck-Ausgabe 978-3-527-35220-3 https://onlinelibrary.wiley.com/doi/book/10.1002/9783527842339 Verlag URL des Erstveröffentlichers Volltext |
| spellingShingle | Guo, Guo-Cong Jiang, Xiao-Ming Electronic structure crystallography and functional motifs of materials |
| title | Electronic structure crystallography and functional motifs of materials |
| title_auth | Electronic structure crystallography and functional motifs of materials |
| title_exact_search | Electronic structure crystallography and functional motifs of materials |
| title_exact_search_txtP | Electronic structure crystallography and functional motifs of materials |
| title_full | Electronic structure crystallography and functional motifs of materials Guo Cong-Guo, Xiao-Ming Jiang |
| title_fullStr | Electronic structure crystallography and functional motifs of materials Guo Cong-Guo, Xiao-Ming Jiang |
| title_full_unstemmed | Electronic structure crystallography and functional motifs of materials Guo Cong-Guo, Xiao-Ming Jiang |
| title_short | Electronic structure crystallography and functional motifs of materials |
| title_sort | electronic structure crystallography and functional motifs of materials |
| url | https://onlinelibrary.wiley.com/doi/book/10.1002/9783527842339 |
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