Adjunct Professor, born 1949; B.S.Tulane University (1971);
Ph.D. Chemistry, California Institute of Technology (1976);
Camille and Henry Dreyfus Teacher-Scholar Award (1982); Alfred
P. Sloan Research Fellow (1981-1983); Ohio State University
Distinguished Scholar Award (1984); Fellow of the American
Physical Society (1993); Associate Laboratory Director for
Computing Sciences, Lawrence Berkeley National Laboratory;
Professor of Applied Science, University of California, Davis.
Collisions of electrons and photons with
molecules are being investigated with new theoretical techniques
and parallel computing algorithms
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. Radiation damage to the DNA of living
systems by ionizing radiation is predominantly initiated by
dissociative attachment of secondary electrons to biological
molecules and water. In spite of the importance of these fundamental
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.
Because the incident electron is indistinguishable from those
of the target molecule, the electronic structure of the molecule
is not separable from the collision problem. 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 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.