Molecular Dynamics
Module:
LS5710: | Medical engineering science |
Ort und Zeit:
see Univis
Contents:
- The energy hyperplane: coordinate representation, ground state, transition states (saddle points), molecular oscillations, minimization method, molecular dynamics
- Basic concepts of quantum mechanics: wave functions and operators, Schrödinger equation, harmonic oscillator, hydrogen atom, hydrogen molecule
- Force fields: Stretching, bending, torsion, van der Waals forces, types of force fields
- Method for calculating the electronic structure: Born-Oppenheimer approximation, separation of the multi-particle wave function into single-particle functions (orbitals), base sets, Hartree-Fock method, density functional theory
General information:
Credit points: 4
Language: English, except for German speaking participants only
Grading through: written exam
Further information:
See Moodle for teaching materials and any further information.
Hauke Paulsen
Bldg. 61, Room 221
+49 451 3101 4203
paulsen(at)physik.uni-luebeck.de