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Volumn 64, Issue 23, 2001, Pages

Numerical atomic orbitals for linear-scaling calculations

Author keywords

[No Author keywords available]

Indexed keywords


EID: 85038284275     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.64.235111     Document Type: Article
Times cited : (30)

References (64)
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    • S. Huzinaga, (Elsevier Science, Amsterdam, 1984)
    • S. Huzinaga et al., Gaussian Basis Sets for Molecular Calculations (Elsevier Science, Amsterdam, 1984).
  • 31
    • 85081851424 scopus 로고    scopus 로고
    • A plane-wave cutoff of 100 Ry was used for MgO and diamond, 62 Ry for Au, 50 Ry for Si and Na, 90 Ry for (formula presented)-quartz, and 140 Ry for (formula presented)
    • A plane-wave cutoff of 100 Ry was used for MgO and diamond, 62 Ry for Au, 50 Ry for Si and Na, 90 Ry for (formula presented)-quartz, and 140 Ry for (formula presented).
  • 35
    • 85081850574 scopus 로고    scopus 로고
    • C. Cohen-Tannoudji, B. Diu, and F. Laloë, (Hermann and John Wiley and Sons, Paris, 1973); see their discussion on the (formula presented) molecule
    • C. Cohen-Tannoudji, B. Diu, and F. Laloë, Quantum Mechanics (Hermann and John Wiley and Sons, Paris, 1973); see their discussion on the (formula presented) molecule.
  • 37
    • 85081844282 scopus 로고    scopus 로고
    • In the context of NAO’s it has been used for SZ bases. In liquid silicon simulations (Ref. variational contractions of 2% for the (formula presented) and 0% for the (formula presented) orbitals of Si were used. For carbon in fullerenes (Ref. the contraction was of 5% for (formula presented) and (formula presented). And the (formula presented) orbital of hydrogen contracted (Ref. 20% in (formula presented) and 25% in (formula presented)
    • In the context of NAO’s it has been used for SZ bases. In liquid silicon simulations (Ref. 35) variational contractions of 2% for the (formula presented) and 0% for the (formula presented) orbitals of Si were used. For carbon in fullerenes (Ref. 36) the contraction was of 5% for (formula presented) and (formula presented). And the (formula presented) orbital of hydrogen contracted (Ref. 36) 20% in (formula presented) and 25% in (formula presented).
  • 39
    • 85081845203 scopus 로고    scopus 로고
    • (unpublished)
    • E. Artacho (unpublished).
    • Artacho, E.1
  • 42
    • 85081850939 scopus 로고    scopus 로고
    • Values for the parameters can be obtained upon request
    • Values for the parameters can be obtained upon request.
  • 43
    • 0001433153 scopus 로고    scopus 로고
    • Fabio Finocchi, Jacek Goniakowski, and Claudine Noguera, Phys. Rev. B59, 5178 (1999).
    • (1999) Phys. Rev. B , vol.59 , pp. 5178
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    • 0000791386 scopus 로고    scopus 로고
    • Jacek Goniakowski and Claudine Noguera, Phys. Rev. B60, 16 120 (1999).
    • (1999) Phys. Rev. B , vol.60 , pp. 16 120
  • 63
    • 0000759256 scopus 로고
    • Feng Liu, Stephen H. Garofalini, Dominic King-Smith, and David Vanderbilt, Phys. Rev. B49, 12 528 (1994).
    • (1994) Phys. Rev. B , vol.49 , pp. 12 528
    • Garofalini, S.H.1
  • 64
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    • (unpublished)
    • P. Sautet (unpublished).
    • Sautet, P.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.