期刊
PHYSICAL REVIEW B
卷 68, 期 16, 页码 -出版社
AMERICAN PHYSICAL SOC
DOI: 10.1103/PhysRevB.68.165103
关键词
-
We report a variational and diffusion quantum Monte Carlo study of sodium. Pseudopotentials are used to represent the ion cores, and core-valence correlation effects are included by using a core polarization potential. When the core polarization potential is included we obtain an excellent value for the first ionization energy of the atom and a good value for the cohesive energy of the solid. Variational calculations of the occupied bandwidth give larger values than experiment, in agreement with recent sophisticated many-body calculations. Including the core polarization potential narrows the bandwidth slightly.
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