15-20 June 2014
Laurentian University / Université Laurentienne
America/Toronto timezone
Welcome to the 2014 CAP Congress! / Bienvenue au congrès de l'ACP 2014!

Addressing Dirac's Challenge: Developing Practical Quantum Mechanics to Predict Properties of Materials

19 Jun 2014, 11:45
FA-054+5+6 (Laurentian University / Université Laurentienne)


Laurentian University / Université Laurentienne

Sudbury, Ontario
Plenary Speaker / Conférencier plénier Herzberg Public, Plenary, and Medal Talks / Conférenciers des sessions Herzberg, plénières et médaillés (CAP-ACP) (R-PLEN) Plenary Session - Jim Chelikowsky, U. of Texas at Austin - Session plénière


James R. Chelikowsky (University of Texas at Austin)


Over eight decades ago, after the invention of quantum mechanics, P. A. M. Dirac made the following observation: "The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble. It therefore becomes desirable that approximate practical methods of applying quantum mechanics should be developed, which can lead to an explanation of the main features of complex atomic systems…" The creation of "approximate practical methods" in response to Dirac's challenge has included the one electron picture, density functional theory and the pseudopotential concept. The combination of such methods in conjunction with contemporary computational platforms and new algorithms offer the possibility of predicting properties of materials solely on the basis of the atomic species present. I will give an overview of progress in this field with an emphasis on materials at the nanoscale.

Primary author

James R. Chelikowsky (University of Texas at Austin)

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