Prof. Thonhauser's group conducts research in theoretical and computational condensed-matter physics and materials science with a focus on the development of ab-initio electronic-structure methods and their application to bio-, nano-, and energy-related materials. These theoretical studies go hand-in-hand with experimental research and provide the necessary framework to understand the behavior and characteristics of materials. Such knowledge is the basis for the design of new, improved, and advanced materials with direct applications to all areas of technology.

The research in Prof. Thonhauser’s group usually has three components. The first component is model development, which in many cases is based on the theory of quantum mechanics. The next step is the translation of this theoretical model into a computer program, which involves the development of algorithms as well as the development of computer codes appropriate for parallel computing on super computers. The last step then is the application of theory and code to problems of current interest.

Currently, we are working to extend density functional theory to combine spin effects and van der Waals interactions via the exchange-correlation functional vdW-DF. In our DOE funded project, we are using this functional to investigate metal organic framework materials, tuning them for technologically important processes from gas storage and sequestration to catalysis and sensing, in close collaboration with materials synthesis (Prof. Jing Li, Rutgers University) and characterization (Prof. Yves Chabal, University of Texas at Dallas). In our NSF funded project, we use vdW-DF to investigate the suitability of different classes of materials for hydrogen storage applications, in collaboration with high-pressure experiments (Prof. Wendy Mao, Stanford University).

Selected Recent Publications

Prof. Thonhauser's Research Metric

H-Index:39 Book Chapters:2
Citations:5838 Invited Conferences:21
Citation average:66 Seminars/Colloquia:54

Publications in Each YearCitations in Each Year

Last updated from Google Scholar on December 27, 2018.

Research Sponsors