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To introduce the foundation of density functional theory and the approximations applied.
Density functional theory (DFT) has made it possible to calculate ground state properties of thousands of atoms. DFT is in principle exact but the practical application relies on a hirachy of approximations. The study group will cover both the theoretical foundation of DFT and the approximations employed when applying DFT to molecules and solids. Furthermore the algorithms for efficient implementation of DFT on modern computers will be covered.
During the course we will develop a working DFT code to illustrate and apply the concepts.
· The Hohenberg-Kohn theorem
· Kohn-Sham self-consistent field method
· The local density approximation
· Gradient dependent functionals
· The grids, plane waves, pseudo potentials and projector augmented wave methods.
· Iterative schemes and quasi-newton methods.
· Hartree-Fock and Hybrid functionals
· Formulate and describe the foundation of density functional theory (DFT)
· Describe the most common approximations employed in DFT
· Contribute to the implementation of a DFT code.
The student will be expected to know basic quantum mechanics and scientific programing methods.
Georg Madsen
Study group. We will meet two hours twice a week.
English
Notes and original papers.
http://www.aula.au.dk/courses/DFT08
Exam: 4th quarter
Re-exam: Arranged with lecturer
Department of Physics and Astronomy
At the Department of Physics and Astronomy
Pass or fail based on active participation and contribution to the code
