Dr. C. William McCurdy

Dr. C. William McCurdy

mccurdy

Professor of Applied Science

Research Focus:

Theory of dynamical processes in chemistry and chemical physics

Contact Information:

Web: Research Group Web page

Biography:

Professor of Applied Science, Department of Applied Science, University of California, Davis, California, b 1949; B.S. Chemistry, Tulane University, New Orleans, Louisiana (1971); Ph.D. Chemistry, California Institute of Technology, Pasadena, California (1976); Postdoctoral study at Cambridge University (1975-1976); Postdoctoral study at University of California, Berkeley (1976-1978). Associate Laboratory Director for Computing Sciences, Lawrence Berkeley National Laboratory, Berkeley, California (1995-present); Adjunct Professor of Chemistry, University of California, Berkeley, California (1996 to present); Director, National Energy Research Supercomputer Center, Lawrence Livermore National Laboratory, Livermore, California (1991-1995); Acting Associate Director for Computations, Lawrence Livermore National Laboratory, Livermore, California (1994-1995); Professor of Chemistry, Ohio State University (1988-1991); Visiting Scientist at Lawrence Livermore National Laboratory, Livermore, California (1988-1989); Acting Director, Ohio Supercomputer Center, Ohio State University (1987-1988); Acting Director, Ohio Supercomputer Project, Ohio State University (1986-1987); Associate Professor of Chemistry, Ohio State University (1983-1988); Visiting Professor at FOM Instituut voor Atoom en Molecuulfysica, Amsterdam-Watergraafsmer, The Netherlands (1983); Assistant Professor of Chemistry, Ohio State University (1978-1983).

Teaching and Instructions:

Quantum Mechanics (EAD 289A) (Fall 2001)

Research Interests:

Electron-molecule and electron-atom collisions initiate and drive almost all the relevant chemical processes associated with radiation chemistry in the environment, radiation damage to living systems, plasma processing of materials for microelectronic devices and other environmental remediation, and everyday lighting technology. In spite of the importance of these processes, only fragments of the fundamental chemistry and physics are well understood, and only a few of the required cross sections and reaction rates for the multitude of important molecules are known with confidence.

Professor McCurdy’s research group is developing new theoretical approaches and large-scale computational capabilities to attack these problems using the complex Kohn variational principle. New formalism is being coupled with the powerful existing technology of bound-state quantum chemistry to combine variational calculations on electronic collisions with a modern quantum chemistry program package. This work makes use of the tools of modern computer science, including new parallel algorithms appropriate for computers with thousands of processors. Multidimensional time-dependent methods are being used to treat the motion of nuclei during long-lasting electronic collisions near resonances corresponding to temporary negative ions.

Recently the long-standing problem of the complete quantum description of the collisional breakup of a quantum three-body system was effectively solved numerically for the first time by the Professor McCurdy’s group. The solution required a recasting of the Schrödinger equation in terms of complex valued coordinates for the electrons, thereby converting the complicated Coulomb boundary conditions for breakup into a simple form. To solve the resulting Schrödinger equation on a finite difference grid required extensive calculations using LBNL’s massively parallel computers, even for a two-electron system. Current work in the group is focused on extending this methodology to treat ionization of multi-electron targets.

Key Publications:

1. Collisional breakup in a quantum system of three charged particles, T. N. Rescigno, M. Baertschy, W. A. Isaacs, C. W. McCurdy, Science, 286, 2474 (1999).

2. Theoretical study of resonant vibrational excitation of CO2 by electron impact, T. N. Rescigno, W. A. Isaacs, A. E. Orel, H.-D. Meyer and C. W. McCurdy, Phys. Rev A (accepted for publication).

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