Syllabus
1. Introduduction to quantum molecular dynamics. Wavepacket for the description of nuclear motions. Adiabatic separation of electronic and nuclear motions. Initial quantum state of a system.
2. Numerically exact integration of the time-dependent Schrodinger equation – second order differences, Cebyshev polynomials, use of Fast Fourier Transform.
3. Approximate methods for many-particle systems – time-dependent self-consistent field approximation, configuration interaction, semiclassical Gaussian methods, classical separable potentials.
4. Non-adiabatic dynamics and evaluation of non-adiabatic couplings.
Annotation
Within advanced methods of molecular dynamics I will focus in the class primarily on methods of quantum molecular dynamics.