Concurrent vector algorithms for spline solutions of the Helium pair equation

Journal Article · Mon Dec 31 23:00:00 EST 1990 · International Journal of Supercomputer Applications; (United States)

DOI:https://doi.org/10.1177/109434209100500101· OSTI ID:6090878

Fischer, C F ^[1]

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1. Vanderbilt Univ., Nashville, TN (United States). Dept. of Computer Science

This paper describes an algorithm for the solution of the pair equation for helium, suitable for concurrent vector processors. Emphasis is placed on minimizing memory requirements so that the technique may be extended to systems with more electrons. The pair function is expanded in a series of partial waves whose radial factor is represented by a tensor product of B-splines. Performance is analyzed for the ground and first excited {sup 1} S state, and for the lowest {sup 3} S and {sup 1,3} P states. An odd-even, column Nesbet algorithm is derived for solving the generalized eigenvalue problem and is shown to converge in all cases.

• Sponsoring Organization: NSF; National Science Foundation, Washington, DC (United States)
• OSTI ID: 6090878
• Journal Information: International Journal of Supercomputer Applications; (United States), Journal Name: International Journal of Supercomputer Applications; (United States) Vol. 5:1; ISSN 0890-2720; ISSN IJSAE
• Country of Publication: United States
• Language: English

Related Subjects

664000* -- Atomic & Molecular Physics-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
99 GENERAL AND MISCELLANEOUS
990200 -- Mathematics & Computers
ALGORITHMS
COMPUTER CALCULATIONS
EIGENVALUES
ELECTRONS
ELEMENTARY PARTICLES
ELEMENTS
ENERGY LEVELS
EXCITED STATES
FERMIONS
FLUIDS
GASES
GROUND STATES
HELIUM
LEPTONS
MATHEMATICAL LOGIC
NONMETALS
PARALLEL PROCESSING
PROGRAMMING
RARE GASES
USES