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5
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85038313894
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See, e.g., edited by V. I. Anisimov (Gordon and Breach, Amsterdam, 2000)
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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).
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0001360090
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26
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85038300949
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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).
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30
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0000088747
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31
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85038334186
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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)
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32
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85038316755
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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.
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34
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0001463430
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X.-P. Li, R J. Needs, R M. Martin, and D M. Ceperley, Phys. Rev. B45, 6124 (1992).
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A. E. Mattsson and D. R. Jennison, Surf. Sci. Lett. (to be published).
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85038326063
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W. M. C. Foulkes and B. Wood (private communication)
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W. M. C. Foulkes and B. Wood (private communication).
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