UT/ORNL Joint Faculty, Computational Chemical Sciences Group,
Computer Science and Mathematics Division
Education, Professional Experience, Activities, and Honors: Robert J. Harrison holds a joint appointment between Oak Ridge National Laboratory (ORNL) and the chemistry department of the University of Tennessee, Knoxville. He has been at ORNL for two years and is leader of the Computational Chemical Sciences Group in the Computer Science and Mathematics Division. He has over 75 publications in peer-reviewed journals in the areas of theoretical and computational chemistry, and high-performance computing. His undergraduate (1981) and post-graduate (1984) degrees were obtained at Cambridge University, England. Subsequently, he worked as a postdoctoral research fellow at the Quantum Theory Project, Univ. Florida, and the Daresebury Laboratory, England, before joining the staff of the theoretical chemistry group at Argonne National Laboratory in 1988. In 1992, he moved to the Environmental Molecular Sciences Laboratory of Pacific Northwest National Laboratory, conducting research in theoretical chemistry and leading the development of NWChem, a computational chemistry code for massively parallel computers. In August 2002, he started the joint faculty appointment with UT/ORNL. In addition to his SciDAC research into efficient and accurate calculations on large systems, he has been pursuing applications in molecular electronics and chemistry at the nanoscale. In 1999, the NWChem team received an R&D Magazine R&D100 award, and, in 2002, he received the IEEE Computer Society Sydney Fernbach award.
Interests and Expertise: Theoretical and computational chemistry; high-performance computing; electron correlation; electron transport; relativistic chemistry; response theory;
Selected Relevant Publications:
T. Muller, S.S. Xantheas, H. Dachsel, R.J. Harrison, J. Nieplocha, R. Shepard, G.S. Kedziora, H. Lischka, "A systematic ab initio investigation of the open and ring structures of ozone," Chem. Phys. Letters 293 (1998) 72.
H. Dachsel, R.J. Harrison and D.A. Dixon, "Multi-reference Configuration Interaction Calculations on Cr2: Passing the One Billion Limit in MRCI/MRACPF Calculations," J. Phys. Chem. A 103 (1999) 152.
R.A. Kendall, E, Apra, D.E. Bernholdt, E.J. Bylaska, M. Dupuis, G.I. Fann, R.J. Harrison, J. Ju, J.A. Nichols, J. Nieplocha, T.P. Straatsma, T.L. Windus, A.T. Wong, "High performance computational chemistry: An overview of NWChem a distributed parallel application," Comput. Phys. Commun. 128 (2000) 260.
T.H. Dunning, Jr. and R.J. Harrison, "Riding the Computing Tidal Wave. A View from Molecular Science," in proceedings of "Foundations of Molecular Modeling and Simulation, FOMMS 2000," (CACHE Corporation, Austin, Texas), 2000.
S.S. Xantheas and R. J. Harrison , "Critical Issues in the Development of Transferable Interaction Models for Water: II. Accurate Energetics of the First Few Water Clusters from First Principles," J. Chem. Phys., 116 (2002) 1493.
W.A. de Jong, R.J. Harrison and D.A. Dixon, "Parallel Douglas-Kroll energy and gradients in NWChem: Estimating scalar-relativistic effects using Douglas-Kroll contracted basis sets," J. Chem. Phys 114 (2001) 48-53.
G. Baumgartner, D.E. Bernholdt, D. Cociorva, R.J. Harrison, S. Hirata, C. Lam, M. Nooijen, R.M. Pitzer, J. Ramanujam, P. Sadayappan, "A High-Level Approach to Synthesis of High-Performance Codes for Quantum Chemistry." In Proceedings of Supercomputing 2002, Baltimore, Maryland, 16-22 November 2002. IEEE Computer Society Press.
T.H. Dunning, R.J. Harrison, D. Feller and S.S. Xantheas "Promise and Challenge of High-Performance Computing, with examples from Molecular Modeling," Philos. Trans. R. Soc. Lond. Ser. A-Math. Phys. Eng. Sci., 360 (2002) 1079.
R.J. Harrison, G.I. Fann, T. Yanai, and G. Beylkin, "Multiresolution quantum chemistry in multiwavelet bases," Lecture Notes in Computer Science, 2660 (2003) 103.
R.J. Harrison, "A Krylov subspace accelerated inexact Newton method for linear and non-linear equations," J. Comput. Chem. 25 (2004) 328.
G. Fann, G. Beylkin, R. J. Harrison, and K. E. Jordan, "Singular operators in multiwavelet bases," IBM J. Res. Dev. 48 (2004) 161.
R.J. Harrison, G.I. Fann, T. Yanai, Z. Gan and G. Beylkin, "Multiresolution quantum chemistry: basic theory and initial applications," J. Chem. Phys., in press, 2004.