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

A basic knowledge of quantum mechanics is required

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).

Additional Literature

• V. Eyert and U. Eckern, Bandstruktur - Von der Quantenmechanik zum Materialdesign,
  Physik in unserer Zeit 31, 276-282 (2000).
  
• V. Eyert, Basic notions and applications of the augmented spherical wave method,
  Int. J. Quant. Chem. 77, 1007-1031 (2000).
  
• E. Wimmer, Prediction of Materials Properties, in Encyclopedia of Computational Chemistry, edited by P. von Rague-Schleyer, (Wiley, New York, 1998).

Script: pdf file

Time and Location

• Tuesday, 21.10.2008, 12:15, Room 288, Physikgebäude Süd, Universitätsstraße 1.

Additional Information

• Priv.-Doz. Dr. Volker Eyert, Experimentalphysik VI , email: eyert@physik.uni-augsburg.de

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