Axel Becke | |
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| Born | June 10, 1953 (age 70) Esslingen, Germany |
| Nationality | Canadian |
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| Scientific career | |
| Fields | Computational chemistry |
| Institutions | |
| Notable students | Erin Johnson |
Axel Dieter Becke FRS (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. [1]
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. In 2006, he relocated to Dalhousie University to serve as the Killam Chair in Computational Science. [2]
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).
In 2000 he was awarded the Schrödinger Medal from the World Association of Theoretically Oriented Chemists. In 2006 he was elected a Fellow of the Royal Society of London. [3]
In 2015, Becke was awarded the Gerhard Herzberg Canada Gold Medal for Science and Engineering. [4] Part of the funds from this award were used to establish was the Herzberg–Becke Chair in Theoretical Chemistry at Dalhousie University, which is currently held by Erin Johnson, one of his former Ph.D. students.
He has also received several other notable awards: [5]
Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules, groups of molecules, and solids. The importance of this subject stems from the fact that, with the exception of some relatively recent findings related to the hydrogen molecular ion, achieving an accurate quantum mechanical depiction of chemical systems analytically, or in a closed form, is not feasible. The complexity inherent in the many-body problem exacerbates the challenge of providing detailed descriptions of quantum mechanical systems. While computational results normally complement information obtained by chemical experiments, it can occasionally predict unobserved chemical phenomena.
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties. Quantum chemistry is also concerned with the computation of quantum effects on molecular dynamics and chemical kinetics.
Robert Ghormley Parr was an American theoretical chemist who was a professor of chemistry at the University of North Carolina at Chapel Hill.
Gerhard Heinrich Friedrich Otto Julius Herzberg, was a German-Canadian pioneering physicist and physical chemist, who won the Nobel Prize for Chemistry in 1971, "for his contributions to the knowledge of electronic structure and geometry of molecules, particularly free radicals". Herzberg's main work concerned atomic and molecular spectroscopy. He is well known for using these techniques that determine the structures of diatomic and polyatomic molecules, including free radicals which are difficult to investigate in any other way, and for the chemical analysis of astronomical objects. Herzberg served as Chancellor of Carleton University in Ottawa, Canada from 1973 to 1980.
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W. Ford Doolittle is an evolutionary and molecular biologist. He is a member of the US National Academy of Sciences and a Fellow of the Royal Society of Canada and the Norwegian Academy of Science and Letters. He is also the winner of the 2013 Herzberg Medal of the Natural Sciences and Engineering Research Council of Canada and the 2017 Killam Prize.
Nicholas Charles Handy was a British theoretical chemist. He retired as Professor of quantum chemistry at the University of Cambridge in September 2004.
Michael James Steuart Dewar was an American theoretical chemist.
Henry Frederick "Fritz" Schaefer III is a computational and theoretical chemist. He is one of the most highly cited chemists in the world, with a Thomson Reuters H-Index of 121 as of 2020. He is the Graham Perdue Professor of Chemistry and Director of the Center for Computational Chemistry at the University of Georgia. Before becoming professor at Georgia he was professor at University of California, Berkeley and in 2004, he became Professor of Chemistry Emeritus, at UC Berkeley
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John P. Perdew is a theoretical condensed matter physicist known for his contributions to the fields of solid-state physics and quantum chemistry. His work on density functional theory has led to him being one of the world's most cited physicists. Perdew currently teaches and conducts research at Temple University.
Sourav Pal (1955–) is an Indian theoretical chemist, former professor of chemistry at IIT Bombay, and former director of the Indian Institute of Science Education and Research, Kolkata. He was a director of the CSIR-National Chemical Laboratory in Pune and an adjunct professor at the Indian Institute of Science Education and Research, Pune.
Eric R. Bittner is a theoretical chemist, physicist, and distinguished professor of chemical physics at the University of Houston.
Donald Gene Truhlar is an American scientist working in theoretical and computational chemistry and chemical physics with special emphases on quantum mechanics and chemical dynamics.
Bidyendu Mohan Deb is an Indian theoretical chemist, chemical physicist and a professor at the Indian Institute of Science Education and Research, Kolkata (IISER). he is known for his studies in theoretical chemistry and chemical physics. He is an elected fellow of the International Union of Pure and Applied Chemistry, The World Academy of Sciences, Indian National Science Academy and the Indian Academy of Sciences. The Council of Scientific and Industrial Research, the apex agency of the Government of India for scientific research, awarded him the Shanti Swarup Bhatnagar Prize for Science and Technology, one of the highest Indian science awards, in 1981, for his contributions to chemical sciences.
Russell Jaye Boyd is a Canadian computational and theoretical chemist. He is Professor Emeritus at Dalhousie University in Halifax, Nova Scotia.
Erin Johnson is a Canadian computational chemist. She holds the Herzberg–Becke Chair at Dalhousie University. She works on density functional theory and intermolecular interactions.
Peter Malcolm Wallace Gill is a New Zealand theoretical and computational chemist known for his contribution to density functional theory (DFT). He is an early and main contributor to the computational chemistry software Q-Chem and was the president of the company during 1998–2013. He is especially known for developing the PRISM algorithm for evaluating two-electron integrals and linear-scaling DFT, as well as self-consistent field method for excited state electronic structure.
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