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Intro; Foreword; Preface; Acknowledgements; Contents; Contributors; Acronyms; Spectroscopies; Methods; Codes; Part I Basic knowledge; 1 Introduction to (Multiple) Scattering Theory; 1.1 Introduction; 1.2 Elementary Scattering Theory; 1.2.1 The Asymptotical Behaviour of the Wave Function; 1.2.2 The Radial Equation for the Spherically Symmetric Problem; 1.2.3 Partial Wave Expansions; 1.2.4 The Scattering Amplitude; 1.2.5 Calculation of the Phase Shifts; 1.3 Formal Scattering Theory; 1.3.1 The Free Electron Propagator; 1.3.2 The Full Propagator; 1.3.3 The Transition Operator
1.3.4 The Møller Wave Operator1.3.5 Use of Outgoing and Ingoing States; 1.3.6 Two-Potential Formula; 1.4 Multiple Scattering Theory; 1.4.1 The Translation Operator; 1.4.2 The Muffin-Tin Approximation; 1.4.3 The Transition Operator of the System; 1.4.4 Normalization Issues; 1.4.5 Computing the Scattering Path Operator; 1.5 Expression of the Cross-Sections; 1.5.1 General Expression; 1.5.2 Cross-Section for Some Spectroscopies; References; 2 Generating Phase-Shifts and Radial Integrals for Multiple Scattering Codes; 2.1 Introduction; 2.2 Derivation of the Cross-Section for Various Spectroscopies
2.2.1 Cross Section for Incoming Photons2.2.2 Cross Section for Incoming Electrons; 2.3 Multiple Scattering Theory; 2.3.1 Expression of Cross Sections in MST; 2.3.2 The Green's Function Approach to Photoabsorption: Real Potential; 2.3.3 The Green's Function Approach to Photoabsorption: Complex Potential; 2.4 An All-Purpose Optical Potential; 2.4.1 The Construction of the Muffin-Tin Potential; 2.4.2 The Construction of the Exchange-Correlation Potential; 2.4.3 Generating Phase Shifts and Atomic Cross Sections; 2.4.4 Calculating EELS Matrix Elements; References
3 Real Space Full Potential Multiple Scattering Theory3.1 Introduction; 3.2 Multiple Scattering Theory; 3.2.1 The Local Solutions; 3.2.2 The L-Convergence of Full Potential Multiple Scattering Theory; 3.2.3 Construction of the Green's Function in MST; 3.2.4 Spectroscopic Response Functions; 3.3 The Program; 3.3.1 Features and Capabilities; 3.3.2 Requirements; 3.4 MT Versus FP Calculations; 3.5 Future Perspectives; 3.5.1 Optimization; 3.5.2 Other Spectroscopies; References; 4 KKR Green's Function Method in Reciprocal and Real Space; 4.1 Introduction to the KKR Green's Function Method
4.1.1 General Features4.1.2 Treatment of Disorder; 4.1.3 Many-Body Effects: LSDA+DMFT Within the KKR Formalism; 4.2 Applications of KKR-Green Function Formalism in the Spectroscopy; 4.2.1 X-ray Absorption: Formalism; 4.2.2 X-Ray Absorption and X-Ray Magnetic Circular Dichroism of Clusters; 4.2.3 Modeling the Structure of Glasses; 4.2.4 Interdiffusion at Interface: Interplay Between Electronic and Real Structure; 4.2.5 Doped Materials; 4.2.6 Angular Resolved Photoemission; References; 5 Multichannel Multiple Scattering Theory in R-Matrix Formalism; 5.1 Introduction
1.3.4 The Møller Wave Operator1.3.5 Use of Outgoing and Ingoing States; 1.3.6 Two-Potential Formula; 1.4 Multiple Scattering Theory; 1.4.1 The Translation Operator; 1.4.2 The Muffin-Tin Approximation; 1.4.3 The Transition Operator of the System; 1.4.4 Normalization Issues; 1.4.5 Computing the Scattering Path Operator; 1.5 Expression of the Cross-Sections; 1.5.1 General Expression; 1.5.2 Cross-Section for Some Spectroscopies; References; 2 Generating Phase-Shifts and Radial Integrals for Multiple Scattering Codes; 2.1 Introduction; 2.2 Derivation of the Cross-Section for Various Spectroscopies
2.2.1 Cross Section for Incoming Photons2.2.2 Cross Section for Incoming Electrons; 2.3 Multiple Scattering Theory; 2.3.1 Expression of Cross Sections in MST; 2.3.2 The Green's Function Approach to Photoabsorption: Real Potential; 2.3.3 The Green's Function Approach to Photoabsorption: Complex Potential; 2.4 An All-Purpose Optical Potential; 2.4.1 The Construction of the Muffin-Tin Potential; 2.4.2 The Construction of the Exchange-Correlation Potential; 2.4.3 Generating Phase Shifts and Atomic Cross Sections; 2.4.4 Calculating EELS Matrix Elements; References
3 Real Space Full Potential Multiple Scattering Theory3.1 Introduction; 3.2 Multiple Scattering Theory; 3.2.1 The Local Solutions; 3.2.2 The L-Convergence of Full Potential Multiple Scattering Theory; 3.2.3 Construction of the Green's Function in MST; 3.2.4 Spectroscopic Response Functions; 3.3 The Program; 3.3.1 Features and Capabilities; 3.3.2 Requirements; 3.4 MT Versus FP Calculations; 3.5 Future Perspectives; 3.5.1 Optimization; 3.5.2 Other Spectroscopies; References; 4 KKR Green's Function Method in Reciprocal and Real Space; 4.1 Introduction to the KKR Green's Function Method
4.1.1 General Features4.1.2 Treatment of Disorder; 4.1.3 Many-Body Effects: LSDA+DMFT Within the KKR Formalism; 4.2 Applications of KKR-Green Function Formalism in the Spectroscopy; 4.2.1 X-ray Absorption: Formalism; 4.2.2 X-Ray Absorption and X-Ray Magnetic Circular Dichroism of Clusters; 4.2.3 Modeling the Structure of Glasses; 4.2.4 Interdiffusion at Interface: Interplay Between Electronic and Real Structure; 4.2.5 Doped Materials; 4.2.6 Angular Resolved Photoemission; References; 5 Multichannel Multiple Scattering Theory in R-Matrix Formalism; 5.1 Introduction