Momentum-matrix-element calculation using pseudopotentials
Momentum-matrix-element calculation using pseudopotentials
复制标题
使用赝势计算动量矩阵元素
DOI：
10.1103/physrevb.56.14985
复制
发表时间：
1997
影响因子：
3.7
通讯作者：
K. Shiraishi
中科院分区：
文献类型：
--
作者：
H. Kageshima;K. Shiraishi
提出了一种利用赝势计算动量矩阵元的方法。在方法中引入了核修复项，以消除赝势对原子核区域的不良描述所产生的误差。计算核心修复项需要更少的计算资源，特别是对于可分离形式的赝势。该方法不仅适用于一般的范数守恒赝势，而且也适用于非范数守恒赝势。针对各种孤立原子验证了该方法的有效性。该方法也适用于计算动量矩阵元素的平面聚硅烷，平面聚苯乙烯，砷化镓，氮化镓。
A method of calculating momentum matrix elements using pseudopotentials is proposed. A core-repair term is introduced in the method to eliminate errors created by the poor representation of the atomic core region by the pseudopotentials. Calculating the core-repair term requires fewer computational resources especially for separable form pseudopotentials. This approach is suitable for non-norm-conserving pseudopotentials as well as general norm-conserving pseudopotentials. The effectiveness of the method is verified for various isolated atoms. The method is also applied to calculate momentum matrix elements for planar polysilane, planar siloxene, gallium arsenide, and gallium nitride.