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Use of parallel computing to improve the accuracy of calculated molecular properties

  • Enrique Ramos
  • Wladimiro Díaz
  • Vicente Cerverón
  • Ignacio Nebot-Gil
Conference paper
Part of the Lecture Notes in Computer Science book series (LNCS, volume 1497)

Abstract

Calculation of electron correlation energy in molecules is unavoidable in accurate studies of chemical reactivity. However, these calculations involve, a computational effort several, even in the simplest cases, orders of magnitude larger than the computer power nowadays available. In this work the possibility of parallelize the calculations of the electron correlation energy is studied. The formalism chosen is the dressing of matrices in both distributed and shared memory parallel systems MIMD. Algorithms developed on PVM are presented, and the results are evaluated on several platforms. These results show that the parallel techniques are useful in order to decrease very appreciably the time for calculating accurately the electron correlation energies.

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Copyright information

© Springer-Verlag Berlin Heidelberg 1998

Authors and Affiliations

  • Enrique Ramos
    • 1
  • Wladimiro Díaz
    • 1
  • Vicente Cerverón
    • 1
  • Ignacio Nebot-Gil
    • 2
  1. 1.Departament d'Informàtica i ElectrÒnicaUniversitat de ValènciaSpain
  2. 2.Departament de Química FísicaUniversitat de ValènciaSpain

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