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Computational Science: Atomic Structure Calculations
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 version has been
implemented on a network of IBM Risc 6000/370 workstations 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
Fischer, Charlotte F., B.A., M.A. (British Columbia 1952, 1954),
Ph.D. (Cambridge 1957).
Postdoctoral Fellow
Jonsson, Per
Ph. D. Students
Xi, Jinhua
Mikail Saparov
Collaborators
Bieron, Jacek (Visiting Scientist, National Institute of Standards
and Technology, MD)
Brage, Tomas
(National Research Council Fellow, Goddard Space Flight
Center, MD)
Godefroid, Michel
(Senior Research Associate 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)
Parpia, Farid A. (Research Scientist, POWERparallel systems, IBM)
Recent Publications
MCHF: algorithms, distributed computing
Large-scale atomic structure calculations
Computational Facilities
The group uses Sun workstations for Unix tasks. Large scale computation
and parallel applications are performed on 5 IBM
Risc 6000/370 workstations, most with 2Gigabyte disks.
The group also has access to
VUPAC switch. Access to an SP2 parallel system is possible
through a Joint Study Agreement with IBM, Kingston, NY. Through
funding from the Department of Energy, Cray time is available from NERSC.
Software
The MCHF atomic structure software is available from the Computer Physics
Communication Library at Belfast. For information send a message with
the one word Help to cpcserver@daresbury.ac.uk .
- Phone Number:
- (615) 322-2926
- FAX Number:
- (615) 343-5459
- Electronic Mail:
- cff@vuse.vanderbilt.edu