Regensburg 2013 – scientific programme

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O: Fachverband Oberflächenphysik

O 29: Organic/bio Molecules on Metal Surfaces III

O 29.3: Talk

Tuesday, March 12, 2013, 11:00–11:15, H38

Computationally efficient excited state properties of hybrid organic/inorganic systems: dynamics and spectroscopy with Delta Self-Consistent-Field Density Functional Theory (ΔSCF-DFT) — •Reinhard J. Maurer and Karsten Reuter — Technische Universität München, Lichtenbergstrasse 4, 85748 Garching, Germany

Understanding photon- or electron-induced changes in functional molecules adsorbed on well defined substrates forms the basis for rational molecular device design. Predictive-quality ab initio modelling of such surface-mounted devices has to be able to supply spectroscopic properties, not just accurately, but also in a computationally efficient manner. Current methods lack either the one or the other property. In this context, we present an approach further extending recent developments in Δ-Self-Consistent-Field Density-Functional-Theory (ΔSCF-DFT) [1].

We illustrate the rationale behind our approach and its performance for organic molecules adsorbed at metal surfaces. The method yields a topologically correct description of excited state potential energy surfaces and an accurate simulation of spectroscopic properties, such as photoemission or photoadsorption. Although a prior knowledge of the corresponding gas-phase properties of the adsorbate and cautious benchmarking are prerequisites to reliable results, the method can be readily applied to a variety of systems. [1] Gavnholt et. al., PRB 78, 075441 (2008).