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.