Title :
Problems of Parallel Realization of Algorithms Calculation of Electronic Structure of Large Molecules
Author :
Chernetsov, Andrey ; Shamayeva, Olga
Author_Institution :
Moscow Power Eng. Inst., Moscow
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.
Keywords :
FORTRAN; chemistry computing; message passing; molecular electronic states; parallel algorithms; Fortran95; MPI; block-tridiagonal matrixes; canonical purification; electronic structure; large molecules; mathematical model; parallel algorithm; self-consistent neglect differential overlap purification method; sparse molecules; Chemistry; Concurrent computing; Eigenvalues and eigenfunctions; Physics; Power engineering; Power engineering computing; Purification; Quantum computing; Quantum mechanics; Sparse matrices; MPI tools; clusters; electronic structure of molecules; parallel processing; purification; sparse matrixes;
Conference_Titel :
Dependability of Computer Systems, 2008. DepCos-RELCOMEX '08. Third International Conference on
Conference_Location :
Szklarska Poreba
Print_ISBN :
978-0-7695-3179-3
DOI :
10.1109/DepCoS-RELCOMEX.2008.24
