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

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Authors

SVOBODOVÁ VAŘEKOVÁ Radka KOČA Jaroslav

Year of publication 2006
Type Article in Periodical
Magazine / Source J Comput Chem
MU Faculty or unit

Faculty of Science

Citation
Field Physical chemistry and theoretical chemistry
Keywords charge distribution; electronegativity equalization method; atom-bond electronegativity equalization method; optimization; parallelization; parallel virtual machine
Description The most common way to calculate charge distribution in a molecule is ab inifio 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).
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