Physik Wintersemester 2004/2005
06358 Electronic Structure of Crystalline Materials [WV]
Dozent Eyert V.
Dauer 4 SWS
Studiensemester 7
Schein Nein
Termin Di, 12:30-14:00 u. Do, 12:30-14:00, 1003/HZ
Inhalt Contents * Born-Oppenheimer-Approximation * Crystalline Periodicity; Real space and reciprocal lattices * Bloch Theorem * Sommerfeld Model * Variational Principle, Variational Methods * Hartree Method * Identical Particles; Pauli Principle; Particle Number Representation; Reduced Density Matrices; Field Operators * Hartree-Fock Theory; Hartree-Fock Methods * Homogeneous Electron Gas; Perturbation Theory; Hartree-Fock Theory; Exchange-Correlation Hole; Local Exchange Potential * Thomas-Fermi-Dirac Theory; Gradient Corrections; Screening * Density Functional Theory: Hohenberg-Kohn Theorems; Constrained Search Formulation; Kohn-Sham Equations; Janak's Theorem; Spin-Density Functional Theory; Hellmann-Feyman Theorem; Adiabatic Connection * Local Density Approximations; Gradient Corrections; Exact Exchange

Vorkenntnisse A basic knowledge of quantum mechanics is required

Literatur Literature

* G. Czycholl, Theoretische Festkörperphysik (Springer, Berlin, 2000). * R. M. Dreizler and E. K. U. Gross, Density Functional Theory (Springer, Berlin, 1995). * H. Eschrig, The Fundamentals of Density Functional Theory (Teubner, Stuttgart, 1996). * V. Eyert, Electronic structure calculations for crystalline materials, in: Density Functional Methods: Applications in Chemistry and Materials Science, edited by M. Springborg (Wiley, Chichester, 1997), pp. 233-304. * P. Fulde, Electron Correlations in Molecules and Solids (Springer, Heidelberg, 1995). * E. K. U. Gross and R. M. Dreizler (eds.), Density Functional Theory, NATO ASI Series B 337, (Plenum Press, New York, 1995). * E. K. U. Gross, E. Runge, and O. Heinonen, Many-Particle Theory (Adam Hilger, Bristol, 1991). * R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61, 689 (1989). * J. Kübler and V. Eyert, Electronic structure calculations, in: Electronic and Magnetic Properties of Metals and Ceramics, edited by K. H. J. Buschow (VCH Verlagsgesellschaft, Weinheim, 1992), pp. 1-145; Volume 3A of Materials Science and Technology - A Comprehensive Treatment, edited by R. W. Cahn, P. Haasen, and E. J. Kramer (VCH Verlagsgesellschaft, Weinheim, 1991-1996). * R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989). * P. Phariseau and W. M. Temmerman (eds.), The Electronic Structure of Complex Systems, NATO ASI Series B 113, (Plenum Press, New York, 1995). * M. Springborg, Methods of Electronic-Structure Calculations (Wiley, Chichester, 2000).