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Volumn 65, Issue 5, 1997, Pages 453-461

Density-functional method for very large systems with LCAO basis sets

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EID: 0006838610     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1997)65:5<453::AID-QUA9>3.0.CO;2-V     Document Type: Article
Times cited : (1636)

References (36)
  • 18
    • 0001563650 scopus 로고
    • 18. O. F. Sankey and D. J. Niklewski, Phys. Rev. B 40, 3979 (1989). For a study of the performance of these basis sets by projecting plane-waves results see, D. Sánchez-Portal, E. Artacho and, J. M. Soler, J. Phys.: Condens. Matter 8, 3859 (1996).
    • (1989) Phys. Rev. B , vol.40 , pp. 3979
    • Sankey, O.F.1    Niklewski, D.J.2
  • 19
    • 0030142504 scopus 로고    scopus 로고
    • O. F. Sankey and D. J. Niklewski, Phys. Rev. B 40, 3979 (1989). For a study of the performance of these basis sets by projecting plane-waves results see, D. Sánchez-Portal, E. Artacho and, J. M. Soler, J. Phys.: Condens. Matter 8, 3859 (1996).
    • (1996) J. Phys.: Condens. Matter , vol.8 , pp. 3859
    • Sánchez-Portal, D.1    Artacho, E.2    Soler, J.M.3
  • 20
    • 0003718311 scopus 로고
    • Elsevier Science, Amsterdam
    • 19. S. Huzinaga, et al., Gaussian Basis Sets for Molecular Calculations (Elsevier Science, Amsterdam, 1984); R. Poirier, R. Kari, and R. Csizmadia, Handbook of Gaussian Basis Sets (Elsevier Science, 1985).
    • (1984) Gaussian Basis Sets for Molecular Calculations
    • Huzinaga, S.1
  • 22
    • 85033282921 scopus 로고    scopus 로고
    • For the case where they do overlap a simple pairwise interaction correction is simply added to the energy
    • For the case where they do overlap a simple pairwise interaction correction is simply added to the energy.
  • 23
    • 85033284594 scopus 로고    scopus 로고
    • note
    • The energy cutoff in the context of planewave codes is the one used to represent the wave functions. The density requires four times that value, i.e., a planewave calculation converging with a cutoff of 50 Ry, requires 200 Ry for the density. Figure 1 shows that our code converges diamond with 50 Ry directly for the density.
  • 28
    • 4243553426 scopus 로고
    • 26. A. D. Becke, Phys. Rev. A 38, 3098 (1968); A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
    • (1968) Phys. Rev. A , vol.38 , pp. 3098
    • Becke, A.D.1
  • 29
    • 34250817103 scopus 로고
    • A. D. Becke, Phys. Rev. A 38, 3098 (1968); A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
    • (1993) J. Chem. Phys. , vol.98 , pp. 1372
    • Becke, A.D.1
  • 30
    • 0003754095 scopus 로고
    • P. Ziesche and H. Eschrig, Eds. Berlin, Akademie Verlag
    • J. P. Perdew, in Electronic Structure of Solids '91, P. Ziesche and H. Eschrig, Eds. (Berlin, Akademie Verlag, 1991).
    • (1991) Electronic Structure of Solids '91
    • Perdew, J.P.1
  • 33
    • 0000455522 scopus 로고    scopus 로고
    • Calculations on a similar isolated DNA segment with 10 cytosine-guanine base pairs using the non-self-consistent Harris functional, with some modifications for the H-bonds, can be found in J. Lewis, P. Ordejón, and O. Sankey, Phys. Rev. B 55, 6880 (1997).
    • (1997) Phys. Rev. B , vol.55 , pp. 6880
    • Lewis, J.1    Ordejón, P.2    Sankey, O.3
  • 36
    • 0003458038 scopus 로고
    • New York, Springer Verlag, and references therein
    • W. Saenger, Principles of Nucleic Acid Structure (New York, Springer Verlag, 1984), pp. 123 and 124 and references therein.
    • (1984) Principles of Nucleic Acid Structure , pp. 123
    • Saenger, W.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.