Julia Rice


Born July 10, 1960 in Cambridge, England

Research Scientist, IBM Research, San Jose, California

WWW: external link

B.Sc. Mathematics and Chemistry (1981, with honours), Royal Holloway College, University of London; Ph.D. Department of Theoretical Chemistry, University of Cambridge (Prof. N.C. Handy) 1985; Postdoctoral Associate, University of California, Berkeley (Prof. H.F. Schaefer III) 1985-1986; Research Fellow, Newnham College, Cambridge 1987-1988; Research Scientist, IBM Research 1988-- (Manager from 1993-2012)

Martin Holloway Prize, 1981; Tribute to Women and Industry (TWIN) award, 1999; IBM Outstanding Technical Award, 2001; Fellow of the American Physical Society, 2001; Elected to IBM Academy of Technology, 2003; �gCoulson Lecture�h, University of Georgia, 2015.

Author of:

More than 100 papers and book chapters; major contributor to Cambridge Analytic Derivatives Package (CADPAC) and Mulliken (IBM).

Important Contributions:

  • Major contributor to the development of correlated wavefunction derivatives including MP2 first and second derivatives, Coupled Cluster gradients and Coupled Pair Functional gradients.
  • Formulated the general equation for correlated wavefunction gradients that did not require transformation of the derivative integrals from the atomic orbital basis to the molecular orbital basis. Thus, these analytic gradients no longer depended on the size of the molecule since the atomic derivative integrals involved at most four centres (with Amos).
  • Formulated a pseudo-energy expression and its derivatives that could be used to determine time-dependent MP2 (hyper)polarizabilities (with Handy). Derivation of the theoretical expression for hyperpolarizabilities in solution highlighted that there was a factor of 1.5 difference between the theoretical values and those determined from experiment, obscuring comparison between the two.
  • Developed a procedure for parametrising a classical fixed charge force field for soft matter materials (polymers, proteins) using data from high level quantum calculations as opposed to current practice that uses empirically derived charges based on semi-empirical methods (with Swope).
  • Developed an absolutely convergent Ewald technique, based on earlier theoretical work (Hammes-Schiffer and Andersen), for QM/MM periodic boundary condition calculations (with Swope).