期刊
PHYSICAL REVIEW B
卷 62, 期 24, 页码 16219-16222出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.62.R16219
关键词
-
We have derived orbital basis sets from scattering theory. They are expressed as polynomial approximations to the energy dependence of a set of partial waves, in quantized form. The corresponding matrices, as well as the Hamiltonian and overlap matrices, are specified by the values on the energy mesh of the screened resolvent and its first energy derivative. These orbitals are a generalization of the third-generation linear muffin-tin orbitals and should be useful for electronic-structure calculations in general.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据