Modelling electron exchange and correlation for catalyst electronic structure simulations / Sabuhi Badalov. Paderborn, 2022
Content
- Abstract
- Table of Notations
- List of Figures
- List of Tables
- 1 General Introduction
- 1.1 The need for renewable energy, and clean water and air
- 1.2 Photocatalyst
- 1.3 Motivations and Objectives
- 1.4 Structure of this thesis
- 2 Theoretical Foundations
- 2.1 The Schrödinger Equation
- 2.2 The Born-Oppenheimer Approximation
- 2.3 Hartree and Hartree-Fock approximations from the Self-Consistent Field Theory
- 2.4 Density-Functional Theory
- 2.5 Treatment of Electron Correlations in Density Functional Theory
- 2.6 Constrained Density-Functional Theory
- 2.7 Optical Response within Time-Dependent Density-Functional Theory
- 2.8 Numerical Technical Aspects
- 3 Exchange and Correlation beyond Density-Functional Theory
- 3.1 The Self-Interaction Error
- 3.2 Hubbard U correction
- 3.3 Hybrid DFT
- 3.4 Range Separated Functionals
- 4 Application and Results
- 5 Conclusion and Perspectives
- Appendix
- A Computational and Supporting Details on Titania
- B Computational and Supporting Details on Titania-Graphene Composite System
- C Computational and Supporting Details on Molecular Catalyst
- Bibliography
- Publication