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Volumn 124, Issue 8, 2006, Pages

Orbital-corrected orbital-free density functional theory

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; ITERATIVE METHODS;

EID: 33644596412     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2176610     Document Type: Article
Times cited : (15)

References (56)
  • 1
    • 0003569570 scopus 로고
    • Clarendon, New York
    • R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Clarendon, New York, 1989); R. M. Dreizler and E. K. U. Gross, Density Functional Theory: An Approach to the Quantum Many-Body Problem (Springer-Verlag, Berlin, 1990).
    • (1989) Density-Functional Theory of Atoms and Molecules
    • Parr, R.G.1    Yang, W.2
  • 5
    • 0033246389 scopus 로고    scopus 로고
    • 0034-6861 10.1103/RevModPhys.71.1085
    • S. Goedecker, Rev. Mod. Phys. 0034-6861 10.1103/RevModPhys.71.1085 71, 1085 (1999); W. Kohn, Phys. Rev. Lett. 76, 3168 (1996).
    • (1999) Rev. Mod. Phys. , vol.71 , pp. 1085
    • Goedecker, S.1
  • 6
    • 4043140349 scopus 로고    scopus 로고
    • S. Goedecker, Rev. Mod. Phys. 0034-6861 10.1103/RevModPhys.71.1085 71, 1085 (1999); W. Kohn, Phys. Rev. Lett. 76, 3168 (1996).
    • (1996) Phys. Rev. Lett. , vol.76 , pp. 3168
    • Kohn, W.1
  • 11
    • 22944446425 scopus 로고    scopus 로고
    • J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/14/11/302 14, 2745 (2002); C. Skylaris, P. D. Haynes, A. A. Mostofi, and M. C. Payne, J. Chem. Phys. 122, 084119 (2005).
    • (2005) J. Chem. Phys. , vol.122 , pp. 084119
    • Skylaris, C.1    Haynes, P.D.2    Mostofi, A.A.3    Payne, M.C.4
  • 14
    • 0000780089 scopus 로고
    • 0163-1829 10.1103/PhysRevB.31.1770
    • J. Harris, Phys. Rev. B 0163-1829 10.1103/PhysRevB.31.1770 31, 1770 (1985); H. M. Polatoglou and M. Methfessel, Phys. Rev. B 0163-1829 10.1103/PhysRevB.37.10403 37, 10403 (1988); A. J. Read and R. J. Needs, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/1/41/007 1, 7565 (1989); E. Zaremba, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/2/10/018 2, 2479 (1990); I. J. Robertson and B. Farid, Phys. Rev. Lett. 66, 3265 (1991).
    • (1985) Phys. Rev. B , vol.31 , pp. 1770
    • Harris, J.1
  • 15
    • 0000011787 scopus 로고
    • 0163-1829 10.1103/PhysRevB.37.10403
    • J. Harris, Phys. Rev. B 0163-1829 10.1103/PhysRevB.31.1770 31, 1770 (1985); H. M. Polatoglou and M. Methfessel, Phys. Rev. B 0163-1829 10.1103/PhysRevB.37.10403 37, 10403 (1988); A. J. Read and R. J. Needs, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/1/41/007 1, 7565 (1989); E. Zaremba, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/2/10/018 2, 2479 (1990); I. J. Robertson and B. Farid, Phys. Rev. Lett. 66, 3265 (1991).
    • (1988) Phys. Rev. B , vol.37 , pp. 10403
    • Polatoglou, H.M.1    Methfessel, M.2
  • 16
    • 0000910575 scopus 로고
    • 0953-8984 10.1088/0953-8984/1/41/007
    • J. Harris, Phys. Rev. B 0163-1829 10.1103/PhysRevB.31.1770 31, 1770 (1985); H. M. Polatoglou and M. Methfessel, Phys. Rev. B 0163-1829 10.1103/PhysRevB.37.10403 37, 10403 (1988); A. J. Read and R. J. Needs, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/1/41/007 1, 7565 (1989); E. Zaremba, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/2/10/018 2, 2479 (1990); I. J. Robertson and B. Farid, Phys. Rev. Lett. 66, 3265 (1991).
    • (1989) J. Phys.: Condens. Matter , vol.1 , pp. 7565
    • Read, A.J.1    Needs, R.J.2
  • 17
    • 0001421573 scopus 로고
    • 0953-8984 10.1088/0953-8984/2/10/018
    • J. Harris, Phys. Rev. B 0163-1829 10.1103/PhysRevB.31.1770 31, 1770 (1985); H. M. Polatoglou and M. Methfessel, Phys. Rev. B 0163-1829 10.1103/PhysRevB.37.10403 37, 10403 (1988); A. J. Read and R. J. Needs, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/1/41/007 1, 7565 (1989); E. Zaremba, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/2/10/018 2, 2479 (1990); I. J. Robertson and B. Farid, Phys. Rev. Lett. 66, 3265 (1991).
    • (1990) J. Phys.: Condens. Matter , vol.2 , pp. 2479
    • Zaremba, E.1
  • 18
    • 4243163842 scopus 로고
    • J. Harris, Phys. Rev. B 0163-1829 10.1103/PhysRevB.31.1770 31, 1770 (1985); H. M. Polatoglou and M. Methfessel, Phys. Rev. B 0163-1829 10.1103/PhysRevB.37.10403 37, 10403 (1988); A. J. Read and R. J. Needs, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/1/41/007 1, 7565 (1989); E. Zaremba, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/2/10/018 2, 2479 (1990); I. J. Robertson and B. Farid, Phys. Rev. Lett. 66, 3265 (1991).
    • (1991) Phys. Rev. Lett. , vol.66 , pp. 3265
    • Robertson, I.J.1    Farid, B.2
  • 22
    • 84937022828 scopus 로고
    • 0068-6735
    • L. H. Thomas, Proc. Cambridge Philos. Soc. 0068-6735 23, 542 (1927); E. Fermi, Rend. Accad. Naz. Lincei 0392-7881 6, 602 (1927); E. Fermi, Z. Phys. 48, 73 (1928).
    • (1927) Proc. Cambridge Philos. Soc. , vol.23 , pp. 542
    • Thomas, L.H.1
  • 23
    • 84937022828 scopus 로고
    • 0392-7881
    • L. H. Thomas, Proc. Cambridge Philos. Soc. 0068-6735 23, 542 (1927); E. Fermi, Rend. Accad. Naz. Lincei 0392-7881 6, 602 (1927); E. Fermi, Z. Phys. 48, 73 (1928).
    • (1927) Rend. Accad. Naz. Lincei , vol.6 , pp. 602
    • Fermi, E.1
  • 24
    • 33846238566 scopus 로고
    • L. H. Thomas, Proc. Cambridge Philos. Soc. 0068-6735 23, 542 (1927); E. Fermi, Rend. Accad. Naz. Lincei 0392-7881 6, 602 (1927); E. Fermi, Z. Phys. 48, 73 (1928).
    • (1928) Z. Phys. , vol.48 , pp. 73
    • Fermi, E.1
  • 29
    • 0001689864 scopus 로고
    • 0163-1829 10.1103/PhysRevB.45.13196
    • L.-W. Wang and M. P. Teter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.45. 13196 45, 13196 (1992); E. Smargiassi and P. A. Madden, Phys. Rev. B 0163-1829 10.1103/PhysRevB.49.5220 49, 5220 (1994); M. Foley and P. A. Madden, Phys. Rev. B 0163-1829 10.1103/PhysRevB.53.10589 53, 10589 (1996); Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.58.13465 58, 13465 (1998); Erratum: Phys. Rev. B 0163-1829 10.1103/PhysRevB.64.129901 64, 129901 (2001); F. Perrot, J. Phys.: Condens. Matter 6, 431 (1994).
    • (1992) Phys. Rev. B , vol.45 , pp. 13196
    • Wang, L.-W.1    Teter, M.P.2
  • 30
    • 0000803761 scopus 로고
    • 0163-1829 10.1103/PhysRevB.49.5220
    • L.-W. Wang and M. P. Teter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.45. 13196 45, 13196 (1992); E. Smargiassi and P. A. Madden, Phys. Rev. B 0163-1829 10.1103/PhysRevB.49.5220 49, 5220 (1994); M. Foley and P. A. Madden, Phys. Rev. B 0163-1829 10.1103/PhysRevB.53.10589 53, 10589 (1996); Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.58.13465 58, 13465 (1998); Erratum: Phys. Rev. B 0163-1829 10.1103/PhysRevB.64.129901 64, 129901 (2001); F. Perrot, J. Phys.: Condens. Matter 6, 431 (1994).
    • (1994) Phys. Rev. B , vol.49 , pp. 5220
    • Smargiassi, E.1    Madden, P.A.2
  • 31
    • 0001180282 scopus 로고    scopus 로고
    • 0163-1829 10.1103/PhysRevB.53.10589
    • L.-W. Wang and M. P. Teter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.45. 13196 45, 13196 (1992); E. Smargiassi and P. A. Madden, Phys. Rev. B 0163-1829 10.1103/PhysRevB.49.5220 49, 5220 (1994); M. Foley and P. A. Madden, Phys. Rev. B 0163-1829 10.1103/PhysRevB.53.10589 53, 10589 (1996); Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.58.13465 58, 13465 (1998); Erratum: Phys. Rev. B 0163-1829 10.1103/PhysRevB.64.129901 64, 129901 (2001); F. Perrot, J. Phys.: Condens. Matter 6, 431 (1994).
    • (1996) Phys. Rev. B , vol.53 , pp. 10589
    • Foley, M.1    Madden, P.A.2
  • 32
    • 0000658214 scopus 로고    scopus 로고
    • 0163-1829 10.1103/PhysRevB.58.13465
    • L.-W. Wang and M. P. Teter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.45. 13196 45, 13196 (1992); E. Smargiassi and P. A. Madden, Phys. Rev. B 0163-1829 10.1103/PhysRevB.49.5220 49, 5220 (1994); M. Foley and P. A. Madden, Phys. Rev. B 0163-1829 10.1103/PhysRevB.53.10589 53, 10589 (1996); Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.58.13465 58, 13465 (1998); Erratum: Phys. Rev. B 0163-1829 10.1103/PhysRevB.64.129901 64, 129901 (2001); F. Perrot, J. Phys.: Condens. Matter 6, 431 (1994).
    • (1998) Phys. Rev. B , vol.58 , pp. 13465
    • Wang, Y.A.1    Govind, N.2    Carter, E.A.3
  • 33
    • 0035883613 scopus 로고    scopus 로고
    • 0163-1829 10.1103/PhysRevB.64.129901
    • L.-W. Wang and M. P. Teter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.45. 13196 45, 13196 (1992); E. Smargiassi and P. A. Madden, Phys. Rev. B 0163-1829 10.1103/PhysRevB.49.5220 49, 5220 (1994); M. Foley and P. A. Madden, Phys. Rev. B 0163-1829 10.1103/PhysRevB.53.10589 53, 10589 (1996); Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.58.13465 58, 13465 (1998); Erratum: Phys. Rev. B 0163-1829 10.1103/PhysRevB.64.129901 64, 129901 (2001); F. Perrot, J. Phys.: Condens. Matter 6, 431 (1994).
    • (2001) Phys. Rev. B , vol.64 , pp. 129901
  • 34
    • 0028277055 scopus 로고
    • L.-W. Wang and M. P. Teter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.45. 13196 45, 13196 (1992); E. Smargiassi and P. A. Madden, Phys. Rev. B 0163-1829 10.1103/PhysRevB.49.5220 49, 5220 (1994); M. Foley and P. A. Madden, Phys. Rev. B 0163-1829 10.1103/PhysRevB.53.10589 53, 10589 (1996); Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.58.13465 58, 13465 (1998); Erratum: Phys. Rev. B 0163-1829 10.1103/PhysRevB.64.129901 64, 129901 (2001); F. Perrot, J. Phys.: Condens. Matter 6, 431 (1994).
    • (1994) J. Phys.: Condens. Matter , vol.6 , pp. 431
    • Perrot, F.1
  • 35
    • 0001549358 scopus 로고    scopus 로고
    • 0163-1829 10.1103/PhysRevB.60.16350
    • Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.60.16350 60, 16350 (1999); Erratum: Phys. Rev. B 64, 089903 (2001).
    • (1999) Phys. Rev. B , vol.60 , pp. 16350
    • Wang, Y.A.1    Govind, N.2    Carter, E.A.3
  • 36
    • 0035880939 scopus 로고    scopus 로고
    • Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.60.16350 60, 16350 (1999); Erratum: Phys. Rev. B 64, 089903 (2001).
    • (2001) Phys. Rev. B , vol.64 , pp. 089903
  • 44
    • 25844432546 scopus 로고
    • 0375-9474 10.1016/0375-9474(68)90699-4
    • V. M. Strutinsky, Nucl. Phys. A 0375-9474 10.1016/0375-9474(68)90699-4 122, 1 (1968); M. Brack, J. Damgaard, A. S. Jensen, H. C. Pauli, V. M. Strutinsky, and C. Y. Wong, Rev. Mod. Phys. 0034-6861 10.1103/RevModPhys.44.320 44, 320 (1972); D. Ullmo, H. Jiang, W. Yang, and H. U. Baranger, Phys. Rev. B 70, 205309 (2004).
    • (1968) Nucl. Phys. A , vol.122 , pp. 1
    • Strutinsky, V.M.1
  • 45
    • 35949028019 scopus 로고
    • 0034-6861 10.1103/RevModPhys.44.320
    • V. M. Strutinsky, Nucl. Phys. A 0375-9474 10.1016/0375-9474(68)90699-4 122, 1 (1968); M. Brack, J. Damgaard, A. S. Jensen, H. C. Pauli, V. M. Strutinsky, and C. Y. Wong, Rev. Mod. Phys. 0034-6861 10.1103/RevModPhys.44.320 44, 320 (1972); D. Ullmo, H. Jiang, W. Yang, and H. U. Baranger, Phys. Rev. B 70, 205309 (2004).
    • (1972) Rev. Mod. Phys. , vol.44 , pp. 320
    • Brack, M.1    Damgaard, J.2    Jensen, A.S.3    Pauli, H.C.4    Strutinsky, V.M.5    Wong, C.Y.6
  • 46
    • 42749098541 scopus 로고    scopus 로고
    • V. M. Strutinsky, Nucl. Phys. A 0375-9474 10.1016/0375-9474(68)90699-4 122, 1 (1968); M. Brack, J. Damgaard, A. S. Jensen, H. C. Pauli, V. M. Strutinsky, and C. Y. Wong, Rev. Mod. Phys. 0034-6861 10.1103/RevModPhys.44.320 44, 320 (1972); D. Ullmo, H. Jiang, W. Yang, and H. U. Baranger, Phys. Rev. B 70, 205309 (2004).
    • (2004) Phys. Rev. B , vol.70 , pp. 205309
    • Ullmo, D.1    Jiang, H.2    Yang, W.3    Baranger, H.U.4
  • 53
    • 0001141963 scopus 로고
    • 1050-2947 10.1103/PhysRevA.1.1574
    • J. Goodisman, Phys. Rev. A 1050-2947 10.1103/PhysRevA.1.1574 1, 1574 (1970); P. K. Acharya, L. J. Bartolotti, S. B. Sears, and R. G. Parr, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 77, 6978 (1980); J. L. Gázquez and J. Robles, J. Chem. Phys. 76, 1467 (1982).
    • (1970) Phys. Rev. A , vol.1 , pp. 1574
    • Goodisman, J.1
  • 55
    • 0000213632 scopus 로고
    • J. Goodisman, Phys. Rev. A 1050-2947 10.1103/PhysRevA.1.1574 1, 1574 (1970); P. K. Acharya, L. J. Bartolotti, S. B. Sears, and R. G. Parr, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 77, 6978 (1980); J. L. Gázquez and J. Robles, J. Chem. Phys. 76, 1467 (1982).
    • (1982) J. Chem. Phys. , vol.76 , pp. 1467
    • Gázquez, J.L.1    Robles, J.2


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