ELONGATION CUTOFF TECHNIQUE: PARALLEL PERFORMANCE

Jacek Korchowiec, Jakub Lewandowski

Abstract


It is demonstrated that the elongation cutoff technique (ECT) substantially speeds up thequantum-chemical calculation at Hartree-Fock (HF) level of theory and is especially wellsuited for parallel performance. A comparison of ECT timings for water chains with thereference HF calculations is given. The analysis includes the overall CPU (central processingunit) time and its most time consuming steps.

Keywords


order-N methods; fragmentation techniques; elongation method

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References


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DOI: https://doi.org/10.7494/csci.2008.9.3.67

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