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Table Of Contents

Introduction
Density functional theory
2.1 Introduction
2.2 Schr¨odinger equation
2.3 Thomas-Fermi model
2.4 Hohenberg-Kohn theorems
2.5 Kohn-Sham equations
2.6 Local density approximation
2.7 Pseudopotential
2.8 Optimization method
2.9 Expansions of Kohn-Sham orbitals
2.9.1 Plane wave basis set
2.9.2 Gaussian orbital basis set
2.10 k point samplings
3.1 Introduction
3.2 Computational Method
3.3 Results and discussion
3.3.1 DX center in bulk GaAs and in GaAs(110)
3.3.3 STM simulation
3.4 Conclusions
Many body perturbation theory
4.1 Introduction
4.2 The Green’s function
4.3 Lehmann representation
4.4 Spectral function
4.5 Hedin’s equations and the GW approxima-
4.6 Quasi-particle equations
5.1 Introduction
5.2 Computational details and theoretical meth-
5.3 Quasi-particle band-structures
5.3.1 Bulk Cu
5.3.2 Bulk Ag
5.4 Quasi-particle lifetimes
5.4.1 Bulk Cu
5.4.2 Bulk Ag
5.5 Image potential state lifetimes in Cu(100)
5.5.1 Computational details and discussion of results
5.6 Summary
A.1 The motion of Green’s function
A.2 Schwinger’s functional derivative
pseudopotential generation of Cu
and Ag
B.1 Pseudopotential generation
B.2 Gaussian fitting
Acknowledgements
Bibliography
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Ab Initio Study of Semi-conductor and Metallic Systems

Ab Initio Study of Semi-conductor and Metallic Systems

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Published by: Jamelao Silva da Silva on May 23, 2012
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10/14/2013

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