Designed nonlocal pseudopotentials for enhanced transferability

被引：224
作者：
Ramer, NJ [1 ]
Rappe, AM
机构：
[1] Univ Penn, Dept Chem, Philadelphia, PA 19104 USA
[2] Univ Penn, Res Struct Matter Lab, Philadelphia, PA 19104 USA
来源：
PHYSICAL REVIEW B | 1999年 / 59卷 / 19期
关键词：
D O I：
10.1103/PhysRevB.59.12471
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A pseudopotential generation method is presented which significantly improves transferability. The method exploits flexibility contained in the separable Kleinman-Bylander form of the nonlocal pseudopotential [Phys. Rev. Lett. 48, 1425 (1982)]. By adjusting the functional form of the local potential, we are able to improve the agreement with all-electron calculations. Results are presented for the H, Si, Ca, Zr, and Pb atomic pseudopotentials. Configuration testing, logarithmic derivatives, chemical hardness, and structural tests all confirm the accuracy of these pseudopotentials. [S0163-1829(99) 14715-5].
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收藏
页码：12471 / 12478
页数：8
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