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Linear-scaling semiempirical quantum calculations for macromolecules

J. Chem. Phys. 105, 2744 (1996); doi:10.1063/1.472136

Issue Date: 15 August 1996

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Tai-Sung Lee, Darrin M. York, and Weitao Yang
Department of Chemistry, Duke University, Durham, North Carolina 27708
A linear-scaling method to carry out semiempirical quantum mechanical calculations for large systems has been developed based on the density matrix version of the divide-and-conquer approach. The method has been tested and demonstrated to be accurate and efficient. With this implementation, semiempirical quantum mechanical calculations are made possible for large molecules over 9000 atoms on a typical workstation. For biological macromolecules, solvent effects are included with a dielectric continuum model. ©1996 American Institute of Physics.
History: Received 9 April 1996; accepted 6 May 1996
Permalink: http://link.aip.org/link/?JCPSA6/105/2744/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.10.+z
    Electronic structure of atoms, molecules and their ions: theory Theory of electronic structure, electronic transitions, and chemical binding
  • 31.70.Dk
    Electronic structure of atoms, molecules and their ions: theory Effects of atomic and molecular interactions on electronic structure Environmental and solvent effects
  • 87.15.By
    Biological and medical physics Molecular biophysics Structure, bonding, conformation, configuration, and isomerism of biomolecules
  • YEAR: 1996

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
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