平面波
赝势
铈
物理
平面(几何)
钻石
凝聚态物理
材料科学
量子力学
数学
几何学
复合材料
冶金
作者
N. Troullier,José Luı́s Martins
出处
期刊:Physical review
日期:1991-01-15
卷期号:43 (3): 1993-2006
被引量:15581
标识
DOI:10.1103/physrevb.43.1993
摘要
We present a simple procedure to generate first-principles norm-conserving pseudopotentials, which are designed to be smooth and therefore save computational resources when used with a plane-wave basis. We found that these pseudopotentials are extremely efficient for the cases where the plane-wave expansion has a slow convergence, in particular, for systems containing first-row elements, transition metals, and rare-earth elements. The wide applicability of the pseudopotentials are exemplified with plane-wave calculations for copper, zinc blende, diamond, \ensuremath{\alpha}-quartz, rutile, and cerium.
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