The object is to demonstrate the diversity of different theoretical approaches that can be used to address problems related to the electronic structure of surfaces. This is important because it has become common for people to believe that there is a single theoretical approach that should be used to address a wide range of problems. This is not the case and a variety of approaches can and should be used to address different problems. Thus, there are problems where periodic methods are preferred, even necessary and others where methods based on finite (and small) clusters should be used. There are cases where DFT methods are needed to obtain the desired information and others where wavefunction methods should be used. This will be demonstrated by speakers who address their use of different theoretical methods to obtain information to describe and determine the physical and chemical significance of various surface processes. There will also be contributions from people whose primary focus is experimental who will describe the kind of theoretical information that is needed to properly understand the significance of experimental results.
TH1+AS+SS-TuM: Introduction and Core-Level Spectroscopies I
- Hans-Joachim Freund, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Germany, “X-Ray Photoelectron Spectroscopy as a Useful Tool to Study Surfaces and Model Systems for Heterogeneous Catalysts”
- Bianca Schacherl, Karlsruhe Institute of Technology (KIT), Institute for Nuclear Waste Disposal (INE), Germany, “X-Ray Absorption and Emission Spectroscopy of Actinide Materials: Electronic Structure Questions from the Experimental Viewpoint”
TH2+AS+SS-TuM: Core-Level Spectroscopies II
- Christopher Richard Brundle, C. R. Brundle, and Associates, “Understanding Multiplets in the XPS of Transition Metal Oxides: Experiment and Theory and the Effects on Quantitation Procedures”
John J. Rehr, Dept of Physics, University of Washington, “Cumulant Green’s Function Approaches for Satellites and Multiplets in X-Ray Spectra”
TH1-TuA: Electronic Structure Theory
- Enrique Batista, Los Alamos National Laboratory, “Enabling Long Time-scale Quantum Molecular Dynamics Simulation for 5f-elements”
- Ria Broer, University of Groningen, Netherlands, “Non-Orthogonal Configuration Interaction for the Study of Ground and Excited State Properties of Materials”
TH2-TuA: Electronic Structure and Reactivity
- Anne Chaka, Pacific Northwest National Laboratory, “Interaction of Hydrogen Species with γ-Al2O3 Surfaces”
TH-TuP: Theory for Surface Processes and Spectroscopies Poster Session