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A density-matrix divide-and-conquer approach for electronic structure calculations of large molecules

J. Chem. Phys. 103, 5674 (1995); doi:10.1063/1.470549

Issue Date: 1 October 1995

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Weitao Yang and Tai-Sung Lee
Department of Chemistry, Duke University, Durham, North Carolina 27708
A density matrix divide-and-conquer method is proposed for electronic structure calculation of large molecules. It is based on partition of density matrix and thus applicable to both density-functional and Hartree–Fock method. Compared to the original formulation with electron density, the present method is more efficient and as accurate. ©1995 American Institute of Physics.
History: Received 8 May 1995; accepted 29 June 1995
Permalink: http://link.aip.org/link/?JCPSA6/103/5674/1
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KEYWORDS and PACS

Keywords
PACS
  • 36.20.Kd
    Studies of special atoms, molecules, and their ions; clusters Macromolecules and polymer molecules Electronic structure and spectra
  • 31.15.Ew
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Density-functional theory
  • 31.15.Ne
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Self-consistent-field methods
  • YEAR: 1995

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (19)
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