The Argonne Leadership Computing Facility (ALCF), a DOE Office of Science User Facility, has named Iowa State University doctoral student Colleen Bertoni as the next recipient of its Margaret Butler Fellowship in Computational Science.
Bertoni, who was introduced today at Argonne National Laboratory’s annual Margaret Butler Celebration event, will join the ALCF early next year to advance quantum chemistry studies of liquid water and ion solvation by employing and optimizing ab initio-based fragmentation methods on the facility’s supercomputers.
As a graduate student in Professor Mark Gordon’s quantum theory group, Bertoni’s efforts include deriving the expression for the analytical gradient of the effective fragment molecular orbital method, coding it in GAMESS, and applying the method to demonstrate its energy-conservation properties in dynamical simulations. She is expected to graduate in December with a PhD in chemistry.
The ALCF fellowship, which began in 2014, honors the lifetime achievements of Margaret Butler, a pioneering researcher in both computer science and nuclear energy. Butler served as the director of Argonne’s National Energy Software Center and was the first female Fellow of the American Nuclear Society.