Molecular Dynamics


LS5710:Medical engineering science 

Ort und Zeit:

see Univis


  • 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.