Dennis Salahub

University of Calgary, Canada


Dennis Salahub is a Leading Theoretical and Computational Chemist, in Canada and internationally. Over the past four decades, his group has made substantial contributions to the development of quantum chemical methodology and its applications to systems of everincreasing complexity. The Salahub Group is well known for the contributions to density functional theory (DFT) and its applications, from pioneer days to the present. Salahub was amongst the pioneers of bringing the techniques of modern quantum chemistry into the DFT world. His early work built on the LCAO-X-alpha method and the program of Brett Dunlap, to create a suite of methods and computer codes called deMon that have been the workhorse of his group. Over the years, deMon has grown in functionality, in efficiency, and in terms of the number of researchers who use it around the world. Significant “firsts” associated with deMon over the years. This includes the following: in the early years, applications to a variety of molecules, including transition metal clusters; the first successful DFT calculations on hydrogen-bonded systems, the group pioneered DFT calculations on NMR chemical shifts and coupling constants, the time-dependent DFT formalism implemented in deMon broke new ground; new “meta-GGA” functionals, such as BMTau-1; born-oppenheimer molecular dynamics have provided applications that are ever growing in number and complexity (most recently these are providing fundamental insight into lipid dynamics); a contemporary frontier of DFT, describing weak van der Waals interactions, is being addressed by a variety of methodological initiatives; the most recent contributions are in the area of biomolecular modeling and systems biology. However, deMon is being incorporated into a multiscale modeling environment that includes quantum chemistry, molecular dynamics, and the Kinetic Monte Carlo.

Biography Updated on 5 July 2009

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