About: Optimized and parallelized implementation of the electronegativity equalization method and the atom-bond electronegativity equalization method     Goto   Sponge   NotDistinct   Permalink

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  • 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).
  • 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). (en)
Title
  • Optimized and parallelized implementation of the electronegativity equalization method and the atom-bond electronegativity equalization method
  • Optimized and parallelized implementation of the electronegativity equalization method and the atom-bond electronegativity equalization method (en)
skos:prefLabel
  • Optimized and parallelized implementation of the electronegativity equalization method and the atom-bond electronegativity equalization method
  • Optimized and parallelized implementation of the electronegativity equalization method and the atom-bond electronegativity equalization method (en)
skos:notation
  • RIV/00216224:14310/06:00015735!RIV10-MSM-14310___
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(GD204/03/H016), Z(MSM0021622413)
http://linked.open...iv/cisloPeriodika
  • 3
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 490944
http://linked.open...ai/riv/idVysledku
  • RIV/00216224:14310/06:00015735
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • charge distribution; electronegativity equalization method; atom-bond electronegativity equalization method; optimization; parallelization; parallel virtual machine (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • CZ - Česká republika
http://linked.open...ontrolniKodProRIV
  • [43493936527D]
http://linked.open...i/riv/nazevZdroje
  • J Comput Chem
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 27
http://linked.open...iv/tvurceVysledku
  • Koča, Jaroslav
  • Svobodová Vařeková, Radka
http://linked.open...n/vavai/riv/zamer
issn
  • 0192-8651
number of pages
http://localhost/t...ganizacniJednotka
  • 14310
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