Gerhard Ertl Lecture 2018
Professor Dr. Michele Parrinello
Title: "Fluctuations, entropy, and rare events in chemistry"
Friday, December 7, 2018 at 4:00 pm
Harnack House - Hahn Lecture Hall
The lecture will be followed by a reception in the "Planck-Lobby" of the building.
Most practical reactions take place in condensed phase, yet the standard quantum chemical methods often fall short of what is needed to unravel the complex network of reactions that accompany such processes. Molecular dynamics simulations in which the forces are calculated on the fly from electronic structure calculations could be of great help in this respect, since they are able to describe realistically the condensed phase environment, the bond-forming/bond-breaking events processes, and fully include entropy effects.
However, reactions take place on a time scale that surpasses that which can be simulated directly. In fact, on the simulation time scale, reactions are rare events associated with infrequent fluctuations. We show how enhanced sampling methods, in particular metadynamics, can lift this limitation. Examples of complex reactive processes in the condensed phase will be illustrated.
From subway station U Freie Universität to the Harnack House
How to get to the Harnack House (external link)