## 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