个人简介

Professor, born 1962, B. Sc. (1983), M. Sc. (1985) Monash University; Ph. D. Carnegie-Mellon University 1989); Postdoctoral Fellow, Bell Laboratories (1989-1992); NSF Young Investigator (1993-8); Joel H. Hildebrand Professor (1994-1996); Alfred P. Sloan Fellow (1995-1997); David and Lucile Packard Fellow (1995-2000); Medal of the International Academy of Quantum Molecular Sciences (1998); Faculty Chemist, Chemical Sciences Division, Lawrence Berkeley National Laboratory.

研究领域

Theoretical Chemistry — Attacking the frontiers of electronic structure calculations by the development of novel theories and algorithms.

Theoretical Chemistry — Attacking the frontiers of electronic structure calculations by the development of novel theories and algorithms. Professor Head-Gordon's group performs research on the development and application of electronic structure theories, to permit the treatment of problems that are currently beyond the reach of standard methods. The electronic structure problem is to calculate the properties of a molecule from first principles quantum mechanics, with the objective of obtaining information on structure and reactivity. Since this information is crucial to understanding and controlling the chemistry of molecules, applications of electronic structure theory play an important and growing role in many areas of chemistry. At the same time, there are fundamental problems with the current standard electronic structure methods. Standard theories are not capable of correctly breaking chemical bonds or describing dark excited states that control photochemistry, without resorting to specialist multireference methods. Standard electronic structure methods have computational costs that rise as unphysically steep powers of the number of atoms in the molecule. This makes application to large molecules and molecular assemblies unfeasible at present, particularly with the most accurate methods. Additionally there is a need to bridge the large gulf that exists betweeen the methods by which 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 address issues such as those identified above, to build the next generation of electronic structure theories. This research combines fundamental quantum mechanics and many-body theory with aspects of applied mathematics and numerical analysis, as well as high performance computing. Exciting progress has been made over the last few years in linear scaling methods for density functional theory, new approaches to describing the correlations between electrons in spatially localized terms, and new model chemistries forground and excited states. Additionally, challenging chemical applications are performed in diverse areas of chemistry to exploit new theoretical developments, and to further probe the limitations of standard methods. These studies are often in collaboration with experimental studies, and recent examples have been in the areas of combustion and interstellar chemistry.

近期论文

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D. W. Small, M. Head-Gordon, Post-modern valence bond theory for strongly correlated electron spins, Phys. Chem. Chem. Phys. 13 (43), 19285, 2011. D. Stuck, T. A. Baker, P. Zimmerman, W. Kurlancheek, M. Head-Gordon, On the nature of electron correlation in C60, J. Chem. Phys. 135 (19), 194306 (5 Pp.), 2011. P. M. Zimmerman, F. Bell, D. Casanova, M. Head-Gordon, Mechanism for singlet ssion in pentacene and tetracene: From single exciton to two triplets, J. Am. Chem. Soc. 133 (49), 19944, 2011. P. M. Zimmerman, M. Head-Gordon, A. T. Bell, Selection and validation of charge and Lennard-Jones parameters for QM/MM simulations of hydrocarbon interactions with zeolites, J. Chem. Theory Comput. 7 (6), 1695, 2011. R. J. Azar, M. Head-Gordon, An energy decomposition analysis for intermolecular interactions from an absolutely localized molecular orbital reference at the coupled-cluster singles and doubles level, J. Chem. Phys. 136 (2), 024103, 2012. A. Behn, J. Zakzeski, M. Head-Gordon, A. T. Bell, Experimental and theoretical investigation of the oxidative carbonylation of toluene to toluic acid catalyzed by palladium(II) in the presence of vanadium and molecular oxygen, J. Mol. Catal. A: Chem. 361, 91, 2012. E. A. Cobar, P. R. Horn, R. G. Bergman, M. Head-Gordon, Examination of the hydrogen-bonding networks in small water clusters (n=2-5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis, Phys. Chem. Chem. Phys. 14 (44), 15328, 2012. J. Gomes, P. M. Zimmerman, M. Head-Gordon, A. T. Bell, Accurate prediction of hydrocarbon interactions with zeolites utilizing improved exchange-correlation functionals and QM/MM methods: Benchmark calculations of adsorption enthalpies and application to ethene methylation by methanol, J. Phys. Chem. C 116 (29), 15406, 2012. W. Kurlancheek, R. Lochan, K. Lawler, M. Head-Gordon, Exploring the competition between localization and delocalization of the neutral soliton defect in polyenyl chains with the orbital optimized second order opposite spin method, J. Chem. Phys. 136 (5), 054113, 2012. D. S. Lambrecht, L. McCaslin, S. S. Xantheas, E. Epifanovsky, M. Head-Gordon, Re ned energetic ordering for sulphate-water (n=3-6) clusters using high-level electronic structure calculations, Mol. Phys. 110 (19-20, SI), 2513, 2012. E. Luppi, M. Head-Gordon, Computation of high-harmonic generation spectra of H2 and N2 in intense laser pulses using quantum chemistry methods and time-dependent density functional theory, Mol. Phys. 110 (9-10), 909, 2012. N. Makri, M. Head-Gordon, D. Chandler, W. Yang, Special issue: Quantum molecular dynamics: A festschrift in honour of William H. Miller introduction, Mol. Phys. 110 (9-10), 493, 2012. A. N. Mlinar, P. M. Zimmerman, F. E. Celik, M. Head-Gordon, A. T. Bell, E ects of Br nsted-acid site proximity on the oligomerization of propene in H-MFI, J. Catalysis 288, 65, 2012. S. M. Sharada, P. M. Zimmerman, A. T. Bell, M. Head-Gordon, Automated Transition State Searches without Evaluating the Hessian, J. Chem. Theor. Comput. 8 (12), 5166, 2012. 20 D. W. Small, M. Head-Gordon, A fusion of the closed-shell coupled cluster singles and doubles method and valence-bond theory for bond breaking, J. Chem. Phys. 137 (11), 2012. E. J. Sundstrom, X. Yang, V. S. Thoi, H. I. Karunadasa, C. J. Chang, J. R. Long, M. Head-Gordon, Computational and experimental study of the mechanism of hydrogen generation from water by a molecular molybdenum-oxo electrocatalyst, J. Am. Chem. Soc. 134 (11), 5233, 2012. R. M. Young, R. J. Azar, M. A. Yandell, S. B. King, M. Head-Gordon, D. M. Neumark, Iodide solvation in tetrahydrofuran clusters: I??(THF)(n)(1 n 30), Mol. Phys. 110 (15-16), 1787, 2012. P. M. Zimmerman, F. Bell, M. Goldey, A. T. Bell, M. Head-Gordon, Restricted active space spin-ip con guration interaction: Theory and examples for multiple spin ips with odd numbers of electrons, J. Chem. Phys. 137 (16), 2012. P. M. Zimmerman, D. C. Tranca, J. Gomes, D. S. Lambrecht, M. Head-Gordon, A. T. Bell, Ab Initio Simulations Reveal that Reaction Dynamics Strongly A ect Product Selectivity for the Cracking of Alkanes over H-MFI, J. Am. Chem. Soc. 134 (47), 19468, 2012. F. Bell, P. M. Zimmerman, D. Casanova, M. Goldey, M. Head-Gordon, Restricted active space spin-ip (RAS-SF) with arbitrary number of spin-ips, Phys. Chem. Chem. Phys. 15 (1), 358, 2013.