NORM-CONSERVING PSEUDOPOTENTIALS
NORM-CONSERVING PSEUDOPOTENTIALS
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DOI：
10.1103/physrevlett.43.1494
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发表时间：
1979-01-01
影响因子：
8.6
通讯作者：
CHIANG, C
中科院分区：
文献类型：
--
作者：
HAMANN, DR;SCHLUTER, M;CHIANG, C
提出了一种从从头算原子计算中提取赝势的非常简单的方法。赝势产生精确的本征值和无节点本征函数，它们与选定半径rc以外的原子波函数一致。此外，实和伪波函数的对数导数及其一阶能量导数对于r>；rc是一致的，保证了赝势的极好的可转移性。
A very simple procedure to extract pseudopotentials from ab initio atomic calculations is presented. The pseudopotentials yield exact eigenvalues and nodeless eigenfunctions which agree with atomic wave functions beyond a chosen radius r c. Moreover, logarithmic derivatives of real and pseudo wave functions and their first energy derivatives agree for r> r c guaranteeing excellent transferability of the pseudopotentials.