摘要
导出了能带梯度的具体表达式，解决了Shankland的内插方法扩展到包括能带梯度时，能带梯度的求值问题．
This work has derived the expression of energy band gradients. Solved the mathe-matical value of energy band gradients when shankland,s smooth interpolation procedurebased on roughness minimization is extended to include energy-band derivatives.
关键词
能带梯度
本征值
本征矢
晶体结构
energy band gradient
eigenvalue eigenvector
interpolation
