Electronic Structure Crystallography and Functional Motifs of Materials

CHAPTER 1 OVERVIEW OF ELECTRONIC STRUCTURE CRYSTALLOGRAPHY 1.1 Introduction 1.2 History of Electronic Structure Crystallography 1.3 Basic Descriptors of Electronic Structure 1.4 Experimental Characterization of Electronic Structure References CHAPTER 2 FIRST-PRINCIPLE CALCULATION OF THE ELECTRON DENSITY FUNCTIONS 2.1 Introduction 2.2 Basic Framework and Assumptions of the First-Principle Calculations 2.3 Density Matrix and Density Function 2.4 Hartree-Fock (HF) and Kohn-Sham (KS) Methods References CHAPTER 3 TOPOLOGICAL INDICIES AND PROPERTIES OF ELECTRONIC STRUCTURES 3.1 Introduction 3.2 Analysis of Topological Atoms in Molecules 3.3 Chemical Interaction Analysis 3.4 Coarse Graining and Energy Partition of the Density Matrix 3.5 Restricted Space Partition 3.6 Intermolecular Interaction Energy References CHAPTER 4 PRINCIPLES OF ELECTRONIC STRUCTURE MEASUREMENT 4.1 Introduction 4.2 Thermal Vibration Analysis 4.3 Scattering Experiments 4.4 Refinement Algorithm for Experimental Electronic Structure References CHAPTER 5 PSEUDOATOM MODEL 5.1 Introduction 5.2 Independent Atom Model 5.3 Kappa Model 5.4 Multipole Model 5.5 Spin Density Model 5.6 Other Electron Density Models References CHAPTER 6 DENSITY MATRIX MODEL 6.1 Introduction 6.2 Density Matrix Model 6.3 Correlation of Density Matrix to Scattering Experiments 6.4 Reconstruction and Refinement of the Density Matrix References CHAPTER 7 ELECTRON WAVEFUNCTION MODELS 7.1 Introduction 7.2 X-Ray Constrained Wavefunction (XCW) Model 7.3 The X-Ray Constrained Extremely Localized Molecular Orbital Method References CHAPTER 8 FUNCTIONAL ELECTRONIC STRUCTURES AND FUNCTIONAL MOTIF OF MATERIALS 8.1 Introduction 8.2 Material Functional Motif 8.3 Functional Electronic Structures 8.4 Function-oriented Design of Functional Materials References