PřF:IC018 Computional Physics of Solids

IC018 Computional Physics of Solids: Selected Chapters

Faculty of Science
Autumn 2007

Extent and Intensity

0/0. 2 credit(s). Recommended Type of Completion: z (credit). Other types of completion: zk (examination), k (colloquium).

Teacher(s)

prof. K. Kunc (lecturer)

Guaranteed by

Course Enrolment Limitations

The course is offered to students of any study field.

Syllabus

1.1. Hartree-Fock method, Hartree approximation (reminder) 1.2. Exchange, correlation 1.3. Electrons in ground-state: density functional theory 1.4. Local Density Approximation; Kohn-Sham equations 1.5. Self-consistency; plane-wave basis 2. TOTAL (INTERNAL) ENERGY AND PHYSICAL PROPERTIES OF SOLIDS 2.1. Ab initio determination of crystal structures. Cohesion energy. 2.2. First-principle study of vibrations: frozen phonons, anharmonicity 2.3. Phase transitions 2.4. Treatment of non-periodic systems (surfaces, molecules...) 2.5. Hellmann-Feynman theorem 2.6. Planar force constants and phonon dispersion 2.7. Electric field in polar crystals 2.8. Response function 2.9. Ab initio pseudopotentials: norm conservation 2.10. Limitations of the density functional theory. 3. RECENT DEVELOPMENTS 3.1. (Classical) molecular dynamics (MD) 3.2. Molecular dynamics from first principles 3.3. Energy minimization; fictitious time 3.4. Dynamical approach to minimization of the energy functional 3.5. Wavefunction- and structural optimization 3.6. Car-Parrinello method

Language of instruction

English

Further Comments

The course can also be completed outside the examination period.
The course is taught only once.
The course is taught: in blocks.

The course is also listed under the following terms Autumn 2008.