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Volumn 67, Issue 4, 2003, Pages

Metal surface energy: Persistent cancellation of short-range correlation effects beyond the random phase approximation

Author keywords

[No Author keywords available]

Indexed keywords

METAL;

EID: 0037438539     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.67.045101     Document Type: Article
Times cited : (46)

References (45)
  • 5
    • 85038313894 scopus 로고    scopus 로고
    • See, e.g., edited by V. I. Anisimov (Gordon and Breach, Amsterdam, 2000)
    • See, e.g., Strong Coulomb Correlations in Electronic Structure Calculations: Beyond the Local Density Approximation, edited by V. I. Anisimov (Gordon and Breach, Amsterdam, 2000).
  • 26
    • 85038300949 scopus 로고    scopus 로고
    • Although (formula presented) should be determined from the exact KS eigenfunctions and eigenvalues, the error introduced by our use of LDA orbitals is expected to be negligible. Wherever the uniform-gas XC energy is required as input, we use the parametrization by Perdew and Wang (Ref. of the Ceperley-Alder DMC data (Ref
    • Although (formula presented) should be determined from the exact KS eigenfunctions and eigenvalues, the error introduced by our use of LDA orbitals is expected to be negligible. Wherever the uniform-gas XC energy is required as input, we use the parametrization by Perdew and Wang (Ref. 25) of the Ceperley-Alder DMC data (Ref. 21).
  • 31
    • 85038334186 scopus 로고    scopus 로고
    • The electron-density parameter (formula presented) is defined by the relation (formula presented)
    • The electron-density parameter (formula presented) is defined by the relation (formula presented)
  • 32
    • 85038316755 scopus 로고    scopus 로고
    • We have found that as (formula presented) the, contribution to the correlation surface energy from the creation of electron-hole pairs is increasingly compensated by the corresponding, exchange surface energy. As a result, the narrow peak that (formula presented) exhibits at small, is not present in (formula presented) which in the (formula presented) limit is largely dominated by the shift in plasmon zero-point energies (formula presented) (see, e.g., Ref. formula presented) being the bulk-plasmon frequency. We also note that large and opposite separate long-range (small-(formula presented) corrections to the LDA for exchange and correlation are known to compensate partially, as discussed earlier, making the LDA a much better approximation for (formula presented) than for (formula presented) alone
    • We have found that as (formula presented) the positive contribution to the correlation surface energy from the creation of electron-hole pairs is increasingly compensated by the corresponding negative exchange surface energy. As a result, the narrow peak that (formula presented) exhibits at small q is not present in (formula presented) which in the (formula presented) limit is largely dominated by the shift in plasmon zero-point energies (formula presented) (see, e.g., Ref. 11), (formula presented) being the bulk-plasmon frequency. We also note that large and opposite separate long-range (small-(formula presented) corrections to the LDA for exchange and correlation are known to compensate partially, as discussed earlier,1114 making the LDA a much better approximation for (formula presented) than for (formula presented) alone.
  • 40
    • 85038296545 scopus 로고    scopus 로고
    • A. E. Mattsson and D. R. Jennison, Surf. Sci. Lett. (to be published)
    • A. E. Mattsson and D. R. Jennison, Surf. Sci. Lett. (to be published).
  • 42
    • 85038326063 scopus 로고    scopus 로고
    • W. M. C. Foulkes and B. Wood (private communication)
    • W. M. C. Foulkes and B. Wood (private communication).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.