Axel D. Becke

Last updated
Axel Becke
BornJune 10, 1953
Nationality Canadian
Alma mater Queen's University
McMaster University
Scientific career
Fields computational chemistry
Institutions Dalhousie University
Queen's University
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.

Contents

Early life

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]

Academic career

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]

Research

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 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]

Related Research Articles

Computational chemistry is a branch of chemistry that uses computer simulation 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. It is necessary because, apart from relatively recent results concerning the hydrogen molecular ion, the quantum many-body problem cannot be solved analytically, much less in closed form. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials.

Quantum chemistry, also called molecular quantum mechanics, is a branch of chemistry focused on the application of quantum mechanics to chemical systems. Understanding electronic structure and molecular dynamics using the Schrödinger equations are central topics in quantum chemistry.

Robert Parr

Robert Ghormley Parr was an American theoretical chemist who was a Professor of Chemistry at the University of North Carolina at Chapel Hill.

Gerhard Herzberg German-Canadian physicist and physical chemist

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, Ontario, Canada from 1973 to 1980.

Michael J. S. Dewar American chemist

Michael James Steuart Dewar was an American theoretical chemist.

Rodney Joseph Bartlett is Graduate Research Professor of Chemistry and Physics, University of Florida, Gainesville, USA.

Henry F. Schaefer III 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.

Kendall Houk American chemist

Kendall Newcomb Houk is the Saul Winstein Chair in Organic Chemistry at the University of California, Los Angeles. His research group studies organic, organometallic, and biological reactions using the tools of computational chemistry. This work involves quantum mechanical calculations, often with density functional theory, and molecular dynamics, either quantum dynamics for small systems or force fields such as AMBER, for solution and protein simulations.

Włodzimierz Kołos

Włodzimierz Kołos was a Polish chemist and physicist who was one of the founders of modern quantum chemistry, and pioneered accurate calculations on the electronic structure of molecules.

Shridhar Ramachandra Gadre Indian scientist

Shridhar Ramachandra Gadre is an Indian scientist working in computational quantum and theoretical chemistry.

Walter Thiel (chemist) German chemist

Walter Thiel was a German theoretical chemist. He was the president of the World Association of Theoretical and Computational Chemists (WATOC) from 2011.

John Perdew

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 is an Indian theoretical chemist, a professor of chemistry in IIT Bombay, and is the director of the Indian Institute of Science Education and Research Kolkata. Pal was a director of CSIR-National Chemical Laboratory Pune, and adjunct professor at the Indian Institute of Science Education and Research Pune.

TeraChem is a computational chemistry software program designed for CUDA-enabled Nvidia GPUs. The initial development started at the University of Illinois at Urbana-Champaign and was subsequently commercialized. It is currently distributed by PetaChem, LLC, located in Silicon Valley. As of 2020, the software package is still under active development.

Eric R. Bittner, FRSC is a theoretical chemist, physicist, and distinguished professor of chemical physics at the University of Houston.

Donald Truhlar

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.

Gustavo E. Scuseria is the Robert A. Welch Professor of Chemistry, Professor of Physics & Astronomy and Professor of Materials Science & NanoEngineering at Rice University, Houston, TX. He is also editor-in-chief of the Journal of Chemical Theory and Computation. Scuseria earned his PhD from the University of Buenos Aires in 1983 and conducted post-doctoral work at the University of California, Berkeley (1985-1987) and the University of Georgia (1987-1989) prior to joining the chemistry faculty at Rice University in 1989.

Evert Jan Baerends is a Dutch theoretical chemist. He is an emeritus professor of the Vrije Universiteit Amsterdam. Baerends is known for his development and application of electronic structure calculations, which over time led to the development of the Amsterdam Density Functional. He worked extensively on density functional theory.

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.

References

  1. "Axel Becke". Dalhousie University. Retrieved 2017-01-24.
  2. "Axel Becke" . Retrieved 2019-07-15.
  3. "Fellows". Royal Society. Archived from the original on 30 November 2010. Retrieved 12 December 2010.
  4. "Chemist Axel Becke wins $1M Herzberg Medal". CBC. Retrieved 22 February 2015.
  5. "Axel Becke". Dalhousie University. Retrieved 30 March 2019.