關鍵字查詢 | 類別:期刊論文 | | 關鍵字:Optimized and transferable nonlocal separable ab initio pseudopotentials

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1 81/2 化學系 林志興 教授 期刊論文 發佈 Optimized and transferable nonlocal separable ab initio pseudopotentials , [81-2] :Optimized and transferable nonlocal separable ab initio pseudopotentials期刊論文Optimized and transferable nonlocal separable ab initio pseudopotentials最佳化與可轉移的非地域可分原始位勢Lin, J. S.; Qteish, A.; Payne, M. C.; Heine, V.淡江大學化學學系College Park: American Physical SocietyPhysical Review B (Condensed Matter) 47(8), pp.4174-4180The 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 w
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