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O: Fachverband Oberflächenphysik

O 3: Focus Session: Morphology Prediction at Interfaces

O 3.2: Topical Talk

Montag, 7. März 2016, 11:00–11:30, S051

Surface Morphology from First-Principles: Thermodynamics and Kinetics — •Karsten Reuter — Technische Universität München

The structure of functionalized surfaces or surfaces exposed to realistic environments depends sensitively on the deposition conditions or gas-phase conditions. Detailed atomic-scale knowledge of this structure is often a prerequisite for further analysis and understanding. With experiment struggling to provide sufficient resolution, predictive-quality first-principles computational approaches assume a critical role in gaining this knowledge. Their task is then an efficient exploration of the vast configuration spaces, identifying (meta-)stable states and critical barriers on the high-dimensional potential energy surface.

While this task is thus simply summarized in one sentence, the words "efficient", "vast" and "high-dimensional" contained in it equally highlight the challenges faced in actually accomplishing this endeavour for anything but simple model systems. Knobs to turn are the way the algorithms navegate through configuration space, reduced-cost energy functions used for large-scale pre-screenings, or the use of coarse-grained lattice models. In this talk I will review our recent activities in this field, focusing on examples that are governed by both thermodynamic and kinetic factors.