淡江大學機構典藏:Item 987654321/61826
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    題名: Optimized and transferable nonlocal separable ab initio pseudopotentials
    其他題名: 最佳化與可轉移的非地域可分原始位勢
    作者: Lin, J. S.;Qteish, A.;Payne, M. C.;Heine, V.
    貢獻者: 淡江大學化學學系
    日期: 1993-02
    上傳時間: 2013-07-09 15:28:39 (UTC+8)
    出版者: College Park: American Physical Society
    摘要: The purpose of the present work is to obtain a better atomic pseudopotential with respect to convergence and computational efficiency while retaining reasonable transferability in the context of electronic-structure calculations for solids using a plane-wave basis set. We introduce a systematic procedure for generating optimized nonlocal pseudopotentials by minimizing the high Fourier components of the pseudo-wave-functions with the constraints of normalization and continuity of first and second derivatives of the wave function at the core radius. This is based on the recent ideas of Rappe et al. (RRKJ) [Phys. Rev. B 41, 1227 (1990)], but overcomes certain difficulties which we have found with the RRKJ scheme. For computational efficiency this optimized nonlocal pseudopotential is transformed into a Kleinman-Bylander (KB) form. To ensure the transferability we first compare the logarithmic derivative of the all-electron wave function with that of the final KB form of the optimized nonlocal pseudopotential over a wide range of energies. We then test the KB form of the potential in a number of atomic environments. The structural properties of ZnS are calculated to demonstrate the reliability of our optimized nonlocal separable ab initio pseudopotential and its total-energy convergence.
    關聯: Physical Review B (Condensed Matter) 47(8), pp.4174-4180
    DOI: 10.1103/PhysRevB.47.4174
    顯示於類別:[化學學系暨研究所] 期刊論文

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