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LRZ: The Suitability of Contemporary Processors for Quantum Chemical Computations

In: High Performance Computing in Science and Engineering, Garching 2004

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  • Ludger Palm

    (Leibniz-Rechenzentrum der Bayerischen Akademie der Wissenschaften)

Abstract

The suitability of the Intel Pentium 4 Xeon, AMD Opteron, Intel Itanium2, IBM Power4 and Intel Pentium 4 architectures for application of the quantum chemical HF, B3LYP, MP2, CCSD and CCSD(T) methods is investigated, and conclusions on their relative performance are drawn.

Suggested Citation

  • Ludger Palm, 2005. "LRZ: The Suitability of Contemporary Processors for Quantum Chemical Computations," Springer Books, in: Arndt Bode & Franz Durst (ed.), High Performance Computing in Science and Engineering, Garching 2004, pages 129-139, Springer.
    • Handle: RePEc:spr:sprchp:978-3-540-28555-7_12
    DOI: 10.1007/3-540-28555-5_12
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