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Optimized and parallelized implementation of the electronegativity equalization method and the atom-bond electronegativity equalization method

✍ Scribed by R. Svobodová Vařeková; J. Koča

Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
258 KB
Volume
27
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

The most common way to calculate charge distribution in a molecule is ab initio quantum mechanics (QM). Some faster alternatives to QM have also been developed, the so‐called “equalization methods” EEM and ABEEM, which are based on DFT. We have implemented and optimized the EEM and ABEEM methods and created the EEM SOLVER and ABEEM SOLVER programs. It has been found that the most time‐consuming part of equalization methods is the reduction of the matrix belonging to the equation system generated by the method. Therefore, for both methods this part was replaced by the parallel algorithm WIRS and implemented within the PVM environment. The parallelized versions of the programs EEM SOLVER and ABEEM SOLVER showed promising results, especially on a single computer with several processors (compact PVM). The implemented programs are available through the Web page http://ncbr.chemi.muni.cz/∼n19n/eem_abeem. © 2005 Wiley Periodicals, Inc. J Comput Chem 27:396–405, 2006

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