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CAMP Seminar: van der Waals Interactions in DFT: Theory and Applications

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CAMP Seminar by Timo Thonhauser (Wake Forest University)
29 October 2013 from 3:30 PM to 5:00 PM
339 Davey Laboratory
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(814) 777-3450
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In this seminar, I will start out by giving a general introduction of van der Waals interactions and their paramount importance in materials science. I will then outline the difficulties in reliably capturing them with common electronic structure modeling techniques and describe the most widely used approximations within density functional theory (DFT). I will then focus on the details of vdW-DF, a truly non-local exchange-correlation functional that includes van der Waals interactions in a seamless fashion, sketching its history and derivation. Finally, I will present results for vdW-DF calculations on a wide variety of different systems, including water, physisorption and diffusion of molecules in metal organic framework materials, biomolecules and drug development, and hydrogen storage. Even though these systems are vastly different in nature, vdW-DF shows very encouraging results throughout. Where appropriate, I will compare our results with high-level quantum-chemistry calculations and point out strengths and weaknesses of the vdW-DF approach.