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Semiempirical methods with conjugate gradient density matrix search to replace diagonalization for molecular systems containing thousands of atoms

J. Chem. Phys. 107, 425 (1997); doi:10.1063/1.474404

Issue Date: 8 July 1997

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Andrew D. Daniels, John M. Millam, and Gustavo E. Scuseria
Center for Nanoscale Science and Technology, Rice Quantum Institute, and Department of Chemistry, Rice University, Houston, Texas 77005-1892
Conventional semiempirical methods using diagonalization are not practical for calculations on molecular systems containing more than a few hundred atoms because of [script O](N3) time and [script O](N2) memory requirements, where N is the number of atoms. Currently, the time dominating step is diagonalization of the Fock matrix. This paper demonstrates how [script O](N3) diagonalization and [script O](N2) memory requirements are eliminated by using a conjugate gradient search for the density matrix with sparse matrix techniques. Our method makes high accuracy energy calculations on molecules containing thousands of atoms possible on the typical workstation. Benchmark examples are presented on polyglycine chains (20000 atoms), water clusters (up to 1800 atoms), and nucleic acids (up to 6304 atoms). ©1997 American Institute of Physics.
History: Received 13 January 1997; accepted 3 April 1997
Permalink: http://link.aip.org/link/?JCPSA6/107/425/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.-p
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
  • YEAR: 1996-97

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (42)
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