Axel D. Becke
Encyclopedia
Axel Dieter Becke 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.
. He graduated with a B.Sc. in 1975 from Queen's University
. He completed his M.Sc. in 1977 and Ph.D. in 1981 from McMaster University
.
in Halifax, Nova Scotia
.
Density functional theory
(DFT) was originally designed to describe metallic solid state systems. Becke, along with his co-researcher J.P Perdew, demonstrated that 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).
Dalhousie University
Dalhousie University is a public research university located in Halifax, Nova Scotia, Canada. The university comprises eleven faculties including Schulich School of Law and Dalhousie University Faculty of Medicine. It also includes the faculties of architecture, planning and engineering located at...
, Canada. He is a leading researcher in the application of density functional theory (DFT) to molecules.
Early life
Becke was born in Esslingen, GermanyGermany
Germany , officially the Federal Republic of Germany , is a federal parliamentary republic in Europe. The country consists of 16 states while the capital and largest city is Berlin. Germany covers an area of 357,021 km2 and has a largely temperate seasonal climate...
. He graduated with a B.Sc. in 1975 from Queen's University
Queen's University
Queen's University, , is a public research university located in Kingston, Ontario, Canada. Founded on 16 October 1841, the university pre-dates the founding of Canada by 26 years. Queen's holds more more than of land throughout Ontario as well as Herstmonceux Castle in East Sussex, England...
. He completed his M.Sc. in 1977 and Ph.D. in 1981 from McMaster University
McMaster University
McMaster University is a public research university whose main campus is located in Hamilton, Ontario, Canada. The main campus is located on of land in the residential neighbourhood of Westdale, adjacent to Hamilton's Royal Botanical Gardens...
.
Academic career
From 1981 to 1983, Becke was a NSERC Postdoctoral Fellow at Dalhousie University. Currently, he is a Professor at Dalhousie UniversityDalhousie University
Dalhousie University is a public research university located in Halifax, Nova Scotia, Canada. The university comprises eleven faculties including Schulich School of Law and Dalhousie University Faculty of Medicine. It also includes the faculties of architecture, planning and engineering located at...
in Halifax, Nova Scotia
City of Halifax
Halifax is a city in Canada, which was the capital of the province of Nova Scotia and shire town of Halifax County. It was the largest city in Atlantic Canada until it was amalgamated into Halifax Regional Municipality in 1996...
.
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
Density functional theory
Density functional theory is a quantum mechanical modelling method used in physics and chemistry to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases. With this theory, the properties of a many-electron system can be determined by...
(DFT) was originally designed to describe metallic solid state systems. Becke, along with his co-researcher J.P Perdew, demonstrated that 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
Electron localization function
In quantum chemistry, the electron localization function is a measure of the likelihood of finding an electron in the neighborhood space of a reference electron located at a given point and with the same spin...
(ELF).