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33744589690
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Defined as the first derivative of the total energy with respect to the atomic position, the force calculated in the FLAPW approach contains both the Hellmann-Feynman term and the Pulay correction terms. See, for example, J. M. Soler and A. R. Williams, Phys. Rev. B. 40, 1560 (1989); R. Yu, D. Singh, and H. Krakauer, ibid. 43, 6411 (1992); R. Wu, and A. J. Freeman (unpulished).
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34547379997
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Defined as the first derivative of the total energy with respect to the atomic position, the force calculated in the FLAPW approach contains both the Hellmann-Feynman term and the Pulay correction terms. See, for example, J. M. Soler and A. R. Williams, Phys. Rev. B. 40, 1560 (1989); R. Yu, D. Singh, and H. Krakauer, ibid. 43, 6411 (1992); R. Wu, and A. J. Freeman (unpulished).
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Yu, R.1
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17
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33744589690
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unpulished
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Defined as the first derivative of the total energy with respect to the atomic position, the force calculated in the FLAPW approach contains both the Hellmann-Feynman term and the Pulay correction terms. See, for example, J. M. Soler and A. R. Williams, Phys. Rev. B. 40, 1560 (1989); R. Yu, D. Singh, and H. Krakauer, ibid. 43, 6411 (1992); R. Wu, and A. J. Freeman (unpulished).
-
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Wu, R.1
Freeman, A.J.2
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