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dr. Alexandre Tkatchenko: The Many-Body Path Towards Predictive Modeling of Complex Functional Materials

Wanneer:do 22-05-2014 13:15 - 14:15
Waar:5116.0136

Abstract

Reliable (accurate and efficient) modeling of the structure, stability, and electronic properties of complex functional materials remains a daunting task for modern electronic structure calculations.

In the context of approximate density-functional theory, two thorny issues prevent us from reaching the goal of quantitative predictions: the (in)famous self-interaction error and the lack of reliable methods for an accurate description of the ubiquitous van der Waals (vdW) interactions. Both issues arise from the complexity posed by many-electron quantum mechanics, thereby demanding effective and novel solutions. Focusing on the role of vdW interactions, our recent developments of approximate many-body methods will be discussed along with a few surprises and novel elementary excitations we found when applying these methods to a wide variety of organic and inorganic materials and interfaces between them. Finally, we discuss the challenges that lie ahead on the path towards fully quantitative many-body modeling of complex materials.