Universität Augsburg - Institut für Physik
Theoretical Concepts and Simulation
Contents
- Sommerfeld model
- Hartree-Fock theory
- Homogeneous electron gas
- Thomas-Fermi theory
- Density functional theory
- Molecular dynamics
- Monte Carlo techniques
- Optimization methods
- Finite element methods
- Lattice summation techniques (Ewald method, fast multipole method)
- Brillouin zone integration techniques
Requirements: Basic courses in mathematics;
a programming language (Fortran95, C)
Literature
-
W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery,
Numerical Recipes in FORTRAN:
The Art of Scientific Computing
(Cambridge University Press,
Cambridge, 1992).
-
T. Pang,
An
Introduction to Computational Physics
(Cambridge University Press,
Cambridge, 1997).
-
R. H. Silsbee and J. Dräger,
Simulations
for Solid State Physics: An Interactive Resource for Students and
Teachers
(Cambridge University Press,
Cambridge, 1997).
-
D. E. Goldberg,
Genetic
Algorithms in Search, Optimization, and Machine Learning
(Addison-Wesley, Reading, 1989).
-
G. Czycholl,
Theoretische Festkörperphysik
(Springer, Berlin, 2000).
-
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.
-
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).
-
V. Eyert,
A comparative study on methods for convergence acceleration of
iterative vector sequences,
J. Comput. Phys. 124, 271-285 (1996).
-
E. Wimmer,
Prediction of Materials Properties,
in Encyclopedia of Computational Chemistry,
edited by P. von Rague-Schleyer,
(Wiley, New York, 1998).
Script on Electronic Structure Calculations: pdf file
Weblinks
Time and Location
- Tuesday, 12:15-13:45, 1003/HZ
- Thursday, 08:15-09:45, 2003/HZ
Universitätsstraße 1
Begin: Tuesday, 21.04.2009
Exercises
Written Exam
- Tuesday, 14.07.2009, 12:15-13:45, 1003/HZ
Additional Information
Volker Eyert's Homepage
