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Linear dependencies among basis-set products and the decomposition of the matrices of some one-electron operators into local and nonlocal components have been investigated for several common quantum c...
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A simple similarity transformation is used to derive equations for effective and intermediate Hamiltonians in a lucid way. Effective and intermediate Hamiltonians based on the wave operator formalism ...

Analytical energy gradients and geometry optimization in the divide-and-conquer method for large molecules

J. Chem. Phys. 102, 9598 (1995); doi:10.1063/1.468776

Issue Date: 22 June 1995

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Qingsheng Zhao and Weitao Yang
Department of Chemistry, Duke University, Durham, North Carolina 27708-0346
Based on the divide-and-conquer method in the density-functional theory, an efficient approach is developed to compute analytically the energy gradients with respect to the nuclear coordinates. Tests performed show that both energy gradients and optimized molecular geometry converge to the corresponding results of the Kohn–Sham method when the nearest neighbor contributions are increased. ©1995 American Institute of Physics.
History: Received 1 December 1994; accepted 23 March 1995
Permalink: http://link.aip.org/link/?JCPSA6/102/9598/1
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KEYWORDS and PACS

Keywords
PACS
  • 36.20.-r
    Studies of special atoms, molecules, and their ions; clusters Macromolecules and polymer molecules
  • 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
  • YEAR: 1995

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ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (27)
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  1. For example, R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University, New York, 1989);
  2. D. M. Dreizler and E. K. U. Gross, Density Functional Theory (Springer, Berlin, 1990);
  3. R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61, 689 (1989);
    4. Tom Ziegler, Chem. Rev. 91, 651 (1991);
    M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
  4. W. Kohn and L. Sham, Phys. Rev. A 140, 1133 (1965).
  5. W. Yang, Phys. Rev. Lett. 66, 447 (1991).
  6. W. Yang, Phys. Rev. A 44, 7823 (1991).
  7. C. Lee and W. Yang, J. Chem. Phys. 96, 2408 (1992).
  8. Z. Zhou, Int. J. Quantum. Chem. Symp. 27, 255 (1993).
  9. J. P. Lu and W. Yang, Phys. Rev. B 49, 11 421 (1994);
    10. D. York, J. P. Lu, and W. Yang, ibid. 49, 8526 (1994).
  10. P. Cortona, Phys. Rev. B 44, 8454 (1991).
  11. S. Baroni and P. Giannozzi, Europhys. Lett. 17, 547 (1992).
  12. G. Galli and M. Parrinello, Phys. Rev. Lett. 69, 3547 (1992).
  13. F. Mauri, G. Galli, and R. Car, Phys. Rev. B 47, 9973 (1993).
  14. P. Ordejon, D. A. Drabold, M. P. Grumback, and R. M. Martin, Phys. Rev. B 48, 14 646 (1993).
  15. X. P. Li and R. W. Nunes, Phys. Rev. B 47, 10 891 (1993).
  16. M. S. Daw, Phys. Rev. B 47, 10 899 (1993).
  17. David A. Drabold and Otto F. Sankey, Phys. Rev. Lett. 70, 3631 (1993).
  18. Walter Kohn, Chem. Phys. Lett. 208, 167 (1993).
  19. W. Zhong, D. Tománek, and George F. Bertsch, Solid State Commun. 86, 607 (1993).
  20. Andrew Gibson, Roger Haydock, and John P. LaFemina, Phys. Rev. B 47, 9229 (1993).
  21. Masato Aoki, Phys. Rev. Lett. 71, 3842 (1993).
  22. E. B. Stechel, A. P. Williams, and P. J. Feibelman, Phys. Rev. B 49, 3898 (1993).
  23. Michael P. Teter, Int. J. Quantum Chem. Quantum Chem. Symp. 27, 155 (1993).
  24. P. Pulay, Mol. Phys. 17, 197 (1969).
  25. C. Satoko, Chem. Phys. Lett. 83, 111 (1981);
    26. F. W. Averill and G. S. Painter, Phys. Rev. B 32, 2141 (1985);
    L. Versluis and T. Ziegler, J. Chem. Phys. 88, 322 (1988);
    R. Fournier, J. Andzelm, and D. R. Salahub, ibid. 90, 6371 (1989).
  26. B. Delley, J. Chem. Phys. 92, 508 (1990);
    27. 94, 7245 (1991).
  27. S. J. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
  28. SYBYL Molecular Modeling Software, Version 6.03 (1993) by Tripos Associates, Inc., 1699 S. Hanley Rd., Suite 303, St. Louis, Misouri 63144-2913.
  29. A. D. Mclachlan, J. Mol. Biol. 128, 49 (1979).

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