EFFICIENT PSEUDOPOTENTIALS FOR PLANE-WAVE CALCULATIONS .2. OPERATORS FOR FAST ITERATIVE DIAGONALIZATION
EFFICIENT PSEUDOPOTENTIALS FOR PLANE-WAVE CALCULATIONS .2. OPERATORS FOR FAST ITERATIVE DIAGONALIZATION
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DOI：
10.1103/physrevb.43.8861
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发表时间：
1991-04-15
影响因子：
3.7
通讯作者：
MARTINS, JL
中科院分区：
文献类型：
--
作者：
TROULLIER, N;MARTINS, JL
我们提出了一个调查的计算要求的赝势平面波方法作为一个功能的原子数每单元格。 对于包含大量原子的系统，如果赝势算子具有合适的形式，则可以减少计算负荷，使得可以在位置表示中有效地计算赝势算子。 这里研究的赝势包括局域赝势、位置依赖的电子质量赝势和可分离的非局域赝势。
We present an investigation of the computational requirements for the pseudopotential plane-wave method as a function of the number of atoms per unit cell. For systems containing a large number of atoms the computational load can be reduced if the pseudopotential operator is of a suitable form, such that it can be efficiently calculated in the position representation. The pseudopotentials examined here include local pseudopotentials, position-dependent electron-mass pseudopotentials, and separable nonlocal pseudopotentials.