Server: Netscape-Commerce/1.1 Date: Tuesday, 26-Nov-96 01:00:51 GMT Last-modified: Friday, 10-Nov-95 21:18:45 GMT Content-length: 4058 Content-type: text/html 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