TITLE

Semiempirical methods with conjugate gradient density matrix search to replace diagonalization

AUTHOR(S)
Daniels, Andrew D.; Millam, John M.; Scuseria, Gustavo E.
PUB. DATE
July 1997
SOURCE
Journal of Chemical Physics;7/8/1997, Vol. 107 Issue 2, p425
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Demonstrates how diagonalization and memory requirements are eliminated by using a conjugate gradient search for the density matrix with sparse matrix techniques. Provision of high accuracy energy calculations on molecules with thousand of atoms possible on the typical workstation; Examples on polyglycine chains, water clusters and nucleic acid.
ACCESSION #
4374691

 

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