Computational Science: Atomic Structure Calculations


The wave equation describing the structure of an atom is a partial differential equation of eigenvalue type. High performance architectures and efficient algorithms are needed to solve systems with three or more electrons. The atomic structure project is concerned with the development of software for the accurate determination of wave functions from which a number of atomic properties can be predicted. Of particular importance are properties associated with energy transfer mechanisms such as transition probabilities. Over the years, an atomic structure package has been developed. Currently a parallel MPI version has been implemented using a a sparse matrix eigenvalue solver.

Much of this work was supported since 1978 by the Division of Chemical Sciences, Office of Basic Energy Science, Office of Energy Research, U.S. Department of Energy. An NSF grant No. ASC-9005687 for ``Parallel Algorithms for the Many-Body Problem'' supported the work on parallel algorithms.


Faculty Emerita

Fischer, Charlotte F., B.A., M.A. (British Columbia 1952, 1954), Ph.D. (Cambridge 1957).

Collaborators

Bieron, Jacek (Physics Department, Jagellonian University, Krakow, Poland)
Fritzsche, Stephan (Kassel University, Germany) )
Gediminas Gaigalas (Professor of Physic, Vilnius, Lithuania) )
Brage, Tomas (National Research Council Fellow, Goddard Space Flight Center, MD)
Godefroid, Michel (Senior Research Director of the Belgian National Fund for Scientific Research, Brussels)
Hansen, Jorgen (Van der Waals-Zeeman Laboratorium, Amsterdam)
Hibbert, Alan (Professor, Queen's University of Belfast)
Jonsson, Per (Assoc. Prof., Malmo Technical University)
Tachiev, Georgio (Research Assistant Professor, Florida International University, Miami, FL)

Recent Publications

MCHF: algorithms, distributed computing
Large-scale atomic structure calculations

Software

MCHF / MCDHF Collection contains software for the multiconfiguration ATSP package and also the multiconfiguration Dirac-Hartree-Fock, graspVU packages.
Phone Number:
(615) 322-2926
FAX Number:
(615) 343-5459
Electronic Mail:
cff@vuse.vanderbilt.edu