Axel Dieter Becke (born June 10, 1953) is a physical chemist and Professor of Chemistry at Dalhousie University, Canada. He is a leading researcher in the application of density functional theory (DFT) to molecules.
Becke was born in Esslingen, Germany. He graduated with a B.Sc. from Queen's University. He completed his M.Sc. and Ph.D. from McMaster University.
From 1981 to 1983, Becke was a NSERC Postdoctoral Fellow at Dalhousie University. He took up his first faculty position at Queen's University in Kingston, Ontario in the 1980s. Currently, he is a Killam Professor in the Department of Chemistry at Dalhousie University in Halifax, Nova Scotia.
Becke contributed in the development of non-LCAO, grid-based numerical methodologies for molecular orbital calculations. He was also contributed in the development and benchmarking of exchange-correlation functionals in Kohn-Sham density-functional theory. He is known for his highly cited work on the density-functional theory of atomic and molecular structure.
Density functional theory (DFT) was originally designed to describe metallic solid state systems. Becke, along with his co-researcher John Perdew, demonstrated that DFT could be an effective tool in quantum chemistry as well, where it is used to describe the structure and energetics of molecules. He developed a valuable computational technique (NUMOL) which allowed a new level of precision. His work has led to advancement in many areas of chemistry and physics, where his methods are used to calculate the molecular properties of large and complex molecular systems with greater accuracy.
He was a developer of the theory of the electron localization function (ELF).
Honours and awards
In 2000 he was awarded the Schroedinger Medal from the World Association of Theoretically Oriented Chemists. In 2006 he was elected a Fellow of the Royal Society of London.
In 2015, Becke was awarded the Gerhard Herzberg Canada Gold Medal for Science and Engineering.