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A linear scaling method for Hartree–Fock exchange calculations of large molecules

J. Chem. Phys. 105, 8969 (1996); doi:10.1063/1.472627

Issue Date: 15 November 1996

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John C. Burant and Gustavo E. Scuseria
Center for Nanoscale Science and Technology, Rice Quantum Institute, and Department of Chemistry, Mail Stop 60, Rice University, Houston, Texas 77005-1892

Michael J. Frisch
Lorentzian, Inc. 140 Washington Avenue, North Haven, Connecticut 06473
We introduce the near-field exchange method for calculating Hartree–Fock exchange in time scaling near-linearly with system size. Benchmarks on polyglycine chains, water clusters, and diamond pieces show that microhartree accuracy and substantial speedups (up to 10×) over traditional calculations can be obtained for electrically insulating systems larger than 300 atoms. ©1996 American Institute of Physics.
History: Received 8 July 1996; accepted 10 September 1996
Permalink: http://link.aip.org/link/?JCPSA6/105/8969/1
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KEYWORDS and PACS

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

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (15)
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  1. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
  2. C. A. White, B. G. Johnson, P. W. M. Gill, and M. Head-Gordon, Chem. Phys. Lett. 230, 8 (1994).
  3. M. C. Strain, G. E. Scuseria, and M. J. Frisch, Science 271, 51 (1996).
  4. M. Challacombe, E. Schwegler, and J. Almlöf, J. Chem. Phys. 104, 4685 (1996).
  5. C. A. White, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon, Chem. Phys. Lett. 253, 268 (1996).
  6. R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, Chem. Phys. Lett. 257, 213 (1996).
  7. D. L. Strout and G. E. Scuseria, J. Chem. Phys. 102, 8448 (1995).
  8. See, for example, X.-P. Li, R. W. Nunes, and D. Vanderbilt, Phys. Rev. B 47, 10891 (1993).
  9. E. Schwegler and M. Challacombe, J. Chem. Phys. 105, 2726 (1996).
  10. W. Kohn, Int. J. Quant. Chem. 56, 229 (1995).
  11. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
  12. The water clusters are identical to those described in Ref. 9, and the graphene sheets and diamond pieces are identical to those described in Ref. 7.
  13. M. J. Frisch et al., GAUSSIAN 95, Development Version (Revision D.2), Gaussian, Inc., Pittsburgh, PA, 1996.
  14. D. A. Boese and G. E. Scuseria (in preparation).
  15. O. Treutler and R. Ahlrichs, J. Chem. Phys. 102, 346 (1995).

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