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Chemistry Faculty
Martin P. Head-Gordon
Professor of Chemistry
email:
office: 217 Gilman
phone: =
510.642.5957=20
fax: 510.643.1255
Research=20
Group
Research Interests
Theoretical Chemistry =97 Attacking the frontiers of electronic = structure=20 calculations by the development of novel theories and = algorithms.
Professor Head-Gordon's group performs research on the development = and=20 application of electronic structure theories, to permit the treatment of = problems that are currently beyond the reach of standard = methods. The=20 electronic structure problem is to calculate the properties of a = molecule=20 from first principles quantum mechanics, with the objective of obtaining = information on structure and reactivity. Since this information is = crucial=20 to understanding and controlling the chemistry of molecules, = applications of=20 electronic structure theory play an important and growing role in many = areas of=20 chemistry.
At the same time, there are fundamental problems with the current = standard=20 electronic structure methods. Standard theories are not capable of = correctly breaking chemical bonds or describing dark excited states that = control=20 photochemistry, without resorting to specialist multireference = methods. =20 Standard electronic structure methods have computational costs that rise = as=20 unphysically steep powers of the number of atoms in the = molecule. =20 This makes application to large molecules and molecular assemblies = unfeasible at=20 present, particularly with the most accurate methods. Additionally = there=20 is a need to bridge the large gulf that exists betweeen the methods by = which=20 electronic structure calculations are performed and the way in which the = physical insight is extracted from the calculations.
Professor Head-Gordon and his group are performing research that aims = to=20 address issues such as those identified above, to build the next = generation of=20 electronic structure theories. This research combines fundamental = quantum=20 mechanics and many-body theory with aspects of applied mathematics and = numerical=20 analysis, as well as high performance computing. Exciting progress = has=20 been made over the last few years in linear scaling methods for density=20 functional theory, new approaches to describing the correlations between = electrons in spatially localized terms, and new model chemistries = forground and=20 excited states. Additionally, challenging chemical applications = are=20 performed in diverse areas of chemistry to exploit new theoretical = developments,=20 and to further probe the limitations of standard methods. These = studies=20 are often in collaboration with experimental studies, and recent = examples have=20 been in the areas of combustion and interstellar chemistry.
Biography
Professor, born 1962, B. Sc. (1983), M. Sc. (1985) Monash University; = Ph. D.=20 Carnegie-Mellon University 1989); Postdoctoral Fellow, Bell Laboratories = (1989-1992); NSF Young Investigator (1993-8); Joel H. Hildebrand = Professor=20 (1994-1996); Alfred P. Sloan Fellow (1995-1997); David and Lucile = Packard Fellow=20 (1995-2000); Medal of the International Academy of Quantum Molecular = Sciences=20 (1998); Faculty Chemist, Chemical Sciences Division, Lawrence Berkeley = National=20 Laboratory.
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