This figure shows the antibiotic vancomycin interacting with a peptide modeling the cellular membrane. This is the largest system for which a reliable value of the dispersion energy has been computed using a combination of density functional theory and a wave-function-based approach. Reprinted with permission from the Journal of Chemical Theory and Computation, 2012, 8(6), pp. 1963–1969: R. Podeszwa, W. Cencek and K. Szalewicz, “Efficient Calculations of Dispersion Energies for Nanoscale Syustems from Coupled Density Response Functions.” Copyright 2012, American Chemical Society.

Army-UD research workshop

Aug. 1-3: Army Research Office workshop on physics theory set for UD

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3:33 p.m., July 18, 2012--The University of Delaware and the U.S. Army Research Laboratory (ARL) at Aberdeen Proving Ground, Md., will co-host a research workshop focusing on dispersion interactions and density functional theory on Aug. 1–3 at the University’s Clayton Hall Conference Center. The event is sponsored by the U.S. Army Research Office (ARO).

Dispersion interactions, which occur when electrons are far apart, play important roles in physics, chemistry, biology and engineering, according to workshop co-organizer Krzysztof Szalewicz, professor of physics and astronomy at UD. 

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Szalewicz notes that research in quantum mechanics has advanced density functional theory (DFT) significantly, yet DFT has not yet been able to recover the dispersion energies of such long-distance interactions between electrons. In the past decade, several methods have been proposed to overcome this failure and will be the focus of the workshop. 

Leading speakers from around the world will present at the workshop, including from ARO, ARL, Argonne National Laboratory, Dalhousie University in Canada, Duke University, Rice University, RIKEN Institute in Japan, University of Minnesota, University Pierre et Marie Curie in France, University of Silesia in Poland and the Autonomous University of Madrid, Spain. For a detailed list of speakers and topics, visit the workshop website

To register for the workshop, please email Szalewicz at this address

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