Implementing Meta-GGA functionals in PAW formalism and applications in molecular and nanoscale thin-film systems / Konstantin Tamoev ; 1. reviewer Thomas D. Kühne, HZDR, 2. reviewer Martin Brehm, University of Paderborn. Paderborn, 2024
Inhalt
- Titlepage
- Abstract
- Acknowledgement
- 1 Introduction
- 2 Density Functional Theory
- 2.1 Hohenberg-Kohn Theorems
- 2.2 From Kohn-Sham to Exchange-Correlation Functionals
- 2.3 The Levy constrained-search formulation
- 3 Projector Augmented Wave Method
- 4 Structural Analysis of C3O2 using the local hybrid functional PBE0r
- 4.1 Car-Parrinello Lagrangian
- 4.2 Wave Function Dynamics
- 4.3 Damped Nuclear Dynamics
- 4.4 Local hybrid functional PBE0r
- 4.5 How to analyse bonds
- 4.6 Results and Discussion
- 5 Reduced Density Matrix Functional Theory
- 5.1 Formalism
- 5.2 General DF+RDMF approach
- 5.3 Real-Space-Decomposition DF+RDMF approach
- 5.4 Adaptive Cluster Approximation
- 5.5 Application to C3O2
- 6 Nanostructure Growth Mechanisms in CIGS Thin Films
- 7 Conclusion
- Appendices
- A Supplementary Figures
- B Implementation of the SCAN functional
- B.1 Exchange Energy for spin restricted and unrestricted scan
- B.2 Correlation Energy for restricted spin
- B.3 Second and Third Derivatives
- B.4 Transformations
- B.5 Notes
- Bibliography
- Colophon
- Declaration