Parallel algorithms for quantum chemistry. I. Integral transformations on a hypercube multiprocessor

Journal Article · Sun Feb 15 00:00:00 EST 1987 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.452116· OSTI ID:6772652

Whiteside, R A; Binkley, J S; Colvin, M E; Schaefer, III, H F

For many years it has been recognized that fundamental physical constraints such as the speed of light will limit the ultimate speed of single processor computers to less than about three billion floating point operations per second (3 GFLOPS). This limitation is becoming increasingly restrictive as commercially available machines are now within an order of magnitude of this asymptotic limit. A natural way to avoid this limit is to harness together many processors to work on a single computational problem. In principle, these parallel processing computers have speeds limited only by the number of processors one chooses to acquire. The usefulness of potentially unlimited processing speed to a computationally intensive field such as quantum chemistry is obvious. If these methods are to be applied to significantly larger chemical systems, parallel schemes will have to be employed. For this reason we have developed distributed-memory algorithms for a number of standard quantum chemical methods. We are currently implementing these on a 32 processor Intel hypercube. In this paper we present our algorithm and benchmark results for one of the bottleneck steps in quantum chemical calculations: the four index integral transformation.

• Research Organization: Scientific Computing Division, Sandia National Laboratories, Livermore, California 94550
• OSTI ID: 6772652
• Journal Information: J. Chem. Phys.; (United States), Vol. 86:4
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
37 INORGANIC
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PHYSICAL AND ANALYTICAL CHEMISTRY
COMPUTER CALCULATIONS
PARALLEL PROCESSING
ELECTRONIC STRUCTURE
PHYSICAL CHEMISTRY
ALGORITHMS
INTEGRAL TRANSFORMATIONS
QUANTUM MECHANICS
CHEMISTRY
MATHEMATICAL LOGIC
MECHANICS
PROGRAMMING
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640302* - Atomic
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400200 - Inorganic
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