Teaching by: Doros N. Theodorou or Theodorou N. Doros, Giannis Samios and Alice Vegiri

Outline:

Analysis and Simulation of Infrequent Event Processes Classical transition-state theory (TST) in one dimension. Harmonic approximation. Kramers theory. TST in many dimensions: saddle point, reaction path, dividing surface calculations. Dynamical corrections to TST. Cascades of infrequent events: Kinetic Monte Carlo. Voter's HyperMD. Applications to diffusion and structural relaxation problems in materials.

Analysing the Dynamics Elements of linear response theory. Green-Kubo and Einstein relations for the transport coefficients. Velocity autocorrelation function and its Fourier transform: relation to spectroscopy. Van Hove correlation function. Intermediate scattering function and dynamic structure factor: self- and distinct parts and their measurement through dynamic neutron and light scattering. Time autocorrelation functions for bond orientation and their measurement through NMR spin-lattice relaxation and 2-d NMR experiments. Time autocorrelation function of the electric polarization and its measurement through dielectric relaxation experiments.