Professor Martin P. Head-Gordon, Ph.D.


Professor of Chemistry at the University of California, Berkeley

Scientific Advisor for Q-Chem, Inc

Martin Head-Gordon

Martin Head-Gordon has been at the Department of Chemistry at the University of California, Berkeley, since August of 1992, and has been a Faculty Chemist in the Chemical Sciences Division of Lawrence Berkeley National Laboratory since 1994. At Berkeley he was promoted to Associate Professor in 1997 and Full Professor in 2000. His awards include a 1993 National Science Foundation Young Investigator Award, an Alfred P. Sloan Foundation Research Fellowship (1995-7), a David and Lucile Packard Fellowship (1995-2000), the 1998 Medal of the International Academy of Quantum Molecular Sciences, and a Miller Research Professorship (2001-2002). Prior to joining the Berkeley faculty, Dr Head-Gordon was a postdoctoral researcher at AT&T Bell Laboratories, where he developed unique electronic structure methods for calculating nonadiabatic energy exchange between molecules and surfaces. He obtained his Ph.D. in 1989 from Carnegie-Mellon University, working with Professor John Pople on molecular orbital methods for large molecules.

Dr. Head-Gordon's research program centers on the development of new electronic structure theory methods, and their implementation as efficient computer algorithms. His group currently consists of seven graduate students and five postdoctoral researchers. Head-Gordon is an author or co-author of over 120 scientific publications, of which roughly half concern new methods of electronic structure theory. A relevant selection of recent papers are listed below. He has presented over 60 invited talks at major scientific meetings, and university seminars. Current areas of research activity are the development of novel algorithms that make molecular orbital calculations applicable to larger systems than is presently possible, and the development of coupled cluster based methods for electronic excited states. Head-Gordon?s group has actively contributed to the Q-Chem program package since mid-1993, and has collaborated with Q-Chem Inc. on the development of linear-scaling density functional methods, and local correlation methods with Phase I and II SBIR support. These projects became central parts of the first and second commercial releases of Q-Chem, in 1997 and 2001 respectively.



Some representative publications

  1. "Linear Scaling Density Functional Calculations via the Continuous Fast Multipole Method", C. A. White, B. G. Johnson, P. M. W. Gill and M. Head-Gordon, Chem. Phys. Lett. 253, 268-278 (1996).

  2. "Sparsity of the Density Matrix in Kohn-Sham Density Functional Theory and an Assessment of Linear-System-Size Scaling Methods", R. Baer and M. Head-Gordon, Phys. Rev. Lett. 79, 3962-3965 (1997).

  3. "A Tensor Formulation of Many-Electron Theory in a Nonorthogonal Single Particle Basis", M. Head-Gordon, P. E. Maslen and C. A. White, J. Chem. Phys. 108, 616-625 (1998).

  4. "Closely Approximating Second Order Møller-Plesset Theory with a Local Triatomics in Molecules Model", M. S. Lee, P. E. Maslen, and M. Head-Gordon, J. Chem. Phys. 112, 3592-3601 (2000).

  5. "A Second Order Correction to Singles and Doubles Coupled Cluster Methods Based on a Perturbative Expansion of a Similarity-Transformed Hamiltonian", S.R.Gwaltney and M.Head-Gordon, Chem. Phys. Lett. 323, 21-28 (2000).