Penn State Science
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Graphane
Graphene on Silica
MetCars
O Diffusion on Graphene
STM MoS2
Variable range hopping
Water/Glass
Water/Metal Oxides
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Water molecules in a TiO2(110) slab

The properties of molecules, biological macro-molecules, artificial nanostructures, surfaces, and bulk materials are the emergent behavior of interaction between atoms. Quantum mechanics provides a very successful description of the electronic origin of these interactions. The combinations of more than 100 chemical elements in an endless variety of spatial arrangements create a fascinating playground. Atoms can arrange to form periodic crystals, glasses, amorphous solids, small clusters, tubes, wires and much more.
We develop and apply theoretical and computational methods to link properties and structures. Our work is devoted to understand properties like reactivity, molecular and electronic transport, stability, and optical response of solids, surfaces, clusters and molecules. Our most common tools are Density Functional Theory and other quantum mechanical methods to solve the many-body problem of electrons and atomic nuclei in mutual interaction. We use these tools to do molecular dynamics or Monte Carlo computer simulations at an atomic scale. We also use methods of quantum field theory in statistical mechanics (Green Functions) to study properties at a subatomic scale.

Please take a look at the subsections to get more information on specific projects.

This research area provides opportunities for undergraduate research.

Publications

2006 · All
C. Ambrosch-Draxl and J. O. Sofo, "Linear Optical Properties of Solids within the Full-potential Linearized Augmented Planewave Method," Comput. Phys. Commun. 175, 1 – 14 (2006)
J. O. Sofo : Research