Problems of Parallel Realization of Algorithms Calculation of Electronic Structure of Large Molecules

Abstract

The problem of the organization of effective computations for the calculation of electronic structure of large molecules using self-consistent neglect differential overlap purification method is described. A mathematical model of problem is presented. Semiempirical method of canonical purification for sparse molecules is examined. A parallel implementation algorithms of calculation in the case of block-tridiagonal matrixes using MPI and Fortran95 is analyzed.