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There are some subtleties when the operator is the one-body potential; see Ref..
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There are some subtleties when the operator is the one-body potential; see Ref..
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6
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77955152842
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The PAW method uses a similar construction. It is the one of primary differences between PAW and conventional LAPW.
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The PAW method uses a similar construction. It is the one of primary differences between PAW and conventional LAPW.
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z Rl, finite l cutoff in augmentation and within the frozen core approximation where the core tails are expanded into the interstitial by attaching a smoothed Hankel function.
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z Rl, finite l cutoff in augmentation and within the frozen core approximation where the core tails are expanded into the interstitial by attaching a smoothed Hankel function.
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11
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77955125980
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A drawback of this procedure is that slight discontinuities arise, e.g., in the k dependence of the energy bands or the total energy vs lattice constant.
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A drawback of this procedure is that slight discontinuities arise, e.g., in the k dependence of the energy bands or the total energy vs lattice constant.
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in edited by H. Dreysse (Springer-Verlag, Berlin
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