PřF:F9250 Comp. Phys. of Sol. - Course Information

F9250 Computational Physics of Solids: Selected Chapters

Faculty of Science
Autumn 2002

Extent and Intensity

14/0/0. 2 credit(s). Type of Completion: z (credit).

Teacher(s)

Guaranteed by

Course Enrolment Limitations

The course is also offered to the students of the fields other than those the course is directly associated with.

fields of study / plans the course is directly associated with

Course objectives

Theoretical background and practical examples of the modern computational methods in solid state physics.

Syllabus

1. ENERGY OF MANY-ELECTRON SYSTEMS, TOTAL ENERGY OF SOLIDS 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 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. Limitations of the density functional theory 2.10.Ab initio pseudopotentials: norm-conservation 3. RECENT DEVELOPMENTS 3.1. (Conventional) molecular dynamics 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

Assessment methods (in Czech)

Týdenní cyklus tříhodinových přednášek ve dnech 30.9. až 4.10. 2002. Zápočet.

Language of instruction

Czech

Further Comments

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