Date: Tuesday, March 10, 2015
Time: 11:00 am
Speaker: Karsten Reuter, Technische Universität München
Title: First-Principles Embedding Approaches for Energy Science
Location: 67-3111 Chemla Room
Detailed insight into surface molecular processes is the key driver for advances in application areas as diverse as heterogeneous catalysis, molecular electronics or drug delivery. While predictive-quality computational modeling assumes an increasing role in providing this insight, current methodology still battles with the strong variations in entropic contributions and electron localization that are often characteristic at solid-gas or solid-liquid interfaces. First-principles techniques are challenged in the description of molecular levels and concomitant electronically excited states in particular at metal surfaces. The conversion of chemical energy in the course of molecular processes requires to establish reliable accounts of the energy flux into and out of substrate quasi-particle excitations. Last, not least many surface molecular processes are rare events and correspondingly necessitate extended time-scale simulations that capture the complex and rough free energy barriers especially at solid-liquid interfaces. I will review our recent activities in this context, focusing on the treatment of molecular photo-isomerization processes, on energy dissipation during dissociative adsorption, and dissolution from molecular crystals.