ELONGATION CUTOFF TECHNIQUE: PARALLEL PERFORMANCE

Jacek Korchowiec; Jakub Lewandowski

doi:10.7494/csci.2008.9.3.67

Authors

Jacek Korchowiec Jagiellonian University
Jakub Lewandowski Jagiellonian University

DOI:

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

Keywords:

order-N methods, fragmentation techniques, elongation method

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.

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Author Biographies

Jacek Korchowiec, Jagiellonian University

K. Guminski Department of Theoretical Chemistry, Faculty of Chemistry
Jakub Lewandowski, Jagiellonian University

K. Guminski Department of Theoretical Chemistry, Faculty of Chemistry

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