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Density functional theory of the electronic structure of atoms, molecules, and solids
The density-functional theory (DFT) of electronic structure is the most popular tool in computational chemistry today. Our research over the past two decades has demonstrated that density-functional theories can predict energies of molecules and chemical reactions with precision in the order of a few kcal/mol. As a result, quantum thermochemistry of high accuracy is possible throughout the periodic table with minimal computational effort. Our theories are widely used and are, in large part, responsible for the current popularity of DFT.
Furthermore, DFT is an ideal framework in which to carry out molecular orbital calculations without conventional LCAO basis sets. We have developed an entirely basis-set-free molecular orbital computational technology. We employ discrete numerical grids of several thousand points per atom on which numerical techniques such as integration quadrature, finite-differences, cubic spline interpolation, etc. are applied. This unique approach is under continuing development. |
Dr. Axel Becke, FRSC
Killam Chair in Computational Science
Chemistry
Education
- 1975, B.Sc. Engineering Physics, Queen's University
- 1977, M.Sc. Theoretical Physics, McMaster University
- 1981, Ph.D. Theoretical Physics, McMaster University
Highlights
Since the early 1990s, the “density functional” theory (DFT) of the electronic structure of atoms, molecules, and solids has enjoyed explosive growth in the chemical and physical sciences. Dr. Becke’s work, beginning in the 1980s and continuing to the present, is largely responsible for this surge in DFT applications. He has developed new classes of density functional theories that are able to predict the energies of chemical reactions with high accuracy, at a fraction of the cost of older non-DFT methods.
Published
Dr. Becke's papers, "Density-Functional Thermochemistry III: the Role of Exact Exchange" and "Density-Functional Exchange Energy Approximation with Correct Asymptotic Behaviour" are respectively the first and the third most cited papers in the chemical literature, with 18,000 and 12,000 citations to date.
Awards and honours
- 1991, Medal of the International Academy of Quantum Molecular Science.
- 1994, Noranda Lecture Award of the Canadian Society for Chemistry.
- 1999, Queen's University Prize for Excellence in Research.
- 2000, Schroedinger Medal of the World Association of Theoretical and Computational Chemists.
- Fellow of the Chemical Institute of Canada.
- Fellow of the World Association of Theoretical and Computational Chemists.
- Member of the International Academy of Quantum Molecular Science.
- Fellow of the Royal Society of Canada (elected 2000).
- Killam Research Fellow of the Canada Council for the Arts (2005-2007).
Webpage
Department of Chemistry
E-mail Dr. Axel Becke
