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Volumn 105, Issue 24, 1996, Pages 10983-10998

Gaussian basis density functional theory for systems periodic in two or three dimensions: Energy and forces

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EID: 0001236272     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472866     Document Type: Article
Times cited : (62)

References (69)
  • 4
    • 0003442182 scopus 로고
    • edited by J. K. Labanowski and J. W. Andzelm Springer-Verlag, New York
    • For a recent review, see Density Functional Methods in Chemistry, edited by J. K. Labanowski and J. W. Andzelm (Springer-Verlag, New York, 1991).
    • (1991) Density Functional Methods in Chemistry
  • 18
    • 4243580175 scopus 로고
    • -2 need to be reoptimized. For an example of a study of Gaussian basis set effects in periodic DFT, see J. Z. Wu, S. B. Trickey, J. R. Sabin, and J. C. Boettger, Phys. Rev. B 51, 14576 (1995).
    • (1995) Phys. Rev. B , vol.51 , pp. 14576
    • Wu, J.Z.1    Trickey, S.B.2    Sabin, J.R.3    Boettger, J.C.4
  • 19
    • 0000382025 scopus 로고
    • R. Dovesi, C. Roetti, C. Freyria Fava, E. Aprà, V. R. Saunders, and N. M. Harrison, Philos. Trans. R. Soc. 341, 203 (1992), and references therein. These papers deal with the reoptimization of molecular basis sets for periodic calculations in the context of Hartree-Fock theory, but similar considerations will apply in our case as far as the orbital basis is concerned. See Ref. 9 for discussions of density fitting basis sets.
    • (1992) Philos. Trans. R. Soc. , vol.341 , pp. 203
    • Dovesi, R.1    Roetti, C.2    Freyria Fava, C.3    Aprà, E.4    Saunders, V.R.5    Harrison, N.M.6
  • 20
    • 85033056389 scopus 로고    scopus 로고
    • note
    • Another problem with this approach is that localized functions may be a poor basis for conduction band states, except possibly those just above the gap in an insulator or semiconductor.
  • 21
    • 84931507903 scopus 로고
    • These corrections are often called "Pulay forces" after their original derivation in the molecular Hartree-Fock context; see P. Pulay, Mol. Phys. 17, 197 (1969).
    • (1969) Mol. Phys. , vol.17 , pp. 197
    • Pulay, P.1
  • 25
    • 0003470014 scopus 로고
    • Saunders College, Philadelphia, Chaps. 4-8
    • For a general discussion of crystal lattices and single-electron states in crystals, see N. W. Ashcroft and N. D. Mermin, Solid State Physics (Saunders College, Philadelphia, 1976), Chaps. 4-8.
    • (1976) Solid State Physics
    • Ashcroft, N.W.1    Mermin, N.D.2
  • 26
    • 85033063173 scopus 로고    scopus 로고
    • note
    • k=1.
  • 28
    • 85033062215 scopus 로고    scopus 로고
    • note
    • Such a technique is discussed by J. W. Mintmire (Ref. 3, op. cit., p. 125) in the context of one-dimensional periodicity (polymers) where the additional convergence techniques described in our Sec. III are unnecessary.
  • 34
    • 85033044525 scopus 로고    scopus 로고
    • note
    • Parry derives these expressions from the three-dimensional Ewald function by taking the limit of a periodic stack of slabs becoming infinitely separated. We have also derived them (J. E. Jaffe, unpublished) directly from first principles, but Parry's limiting process has the advantage that it carries over the rigorous justification of the Ewald potential (Refs. 18-20) from three- to two-dimensional periodicity.
  • 36
    • 85033041827 scopus 로고    scopus 로고
    • note
    • p.
  • 38
    • 11944256577 scopus 로고
    • and references therein
    • This simple SCF process was chosen mainly for its ease of programming, since the code GAPSS is still under development. Our general formalism is readily compatible with more sophisticated convergence schemes such as conjugate gradients. See M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992) and references therein.
    • (1992) Rev. Mod. Phys. , vol.64 , pp. 1045
    • Payne, M.C.1    Teter, M.P.2    Allan, D.C.3    Arias, T.A.4    Joannopoulos, J.D.5
  • 40
    • 85033058689 scopus 로고    scopus 로고
    • note
    • In the test case shown, i and j were 2s contracted orbital basis functions on Mg and O respectively in bulk MgO, R=0 and p was a diffuse s-type fitting function on Mg.
  • 41
    • 85033063972 scopus 로고    scopus 로고
    • note
    • Recently we have found that including higher-order interactions of this type in Eqs. (45) and 48) can also greatly improve the practical convergence of Eq. (40).
  • 42
    • 0001170012 scopus 로고
    • This paper also contains references to the experimental data
    • K. J. Chang and M. L. Cohen, Phys. Rev. B 30, 4774 (1984). This paper also contains references to the experimental data.
    • (1984) Phys. Rev. B , vol.30 , pp. 4774
    • Chang, K.J.1    Cohen, M.L.2
  • 47
    • 33645815761 scopus 로고
    • edited by O. Madelung Springer-Verlag, Berlin, and references therein
    • Semiconductors: Group IV Elements and III-V Compounds, edited by O. Madelung (Springer-Verlag, Berlin, 1991) pp. 5-7, and references therein.
    • (1991) Semiconductors: Group IV Elements and III-V Compounds , pp. 5-7
  • 57
    • 0001020259 scopus 로고
    • This approach is a periodic generalization of the molecular method of H. Sambe and R. H. Felton, J. Chem. Phys. 62, 1122 (1975).
    • (1975) J. Chem. Phys. , vol.62 , pp. 1122
    • Sambe, H.1    Felton, R.H.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.