Quantum Monte Carlo study of sodium

被引:30
|
作者
Maezono, R
Towler, MD
Lee, Y
Needs, RJ
机构
[1] Univ Cambridge, Cavendish Lab, TCM Grp, Cambridge CB3 0HE, England
[2] Natl Inst Mat Sci, Computat Mat Sci Ctr, Tsukuba, Ibaraki 3050047, Japan
来源
PHYSICAL REVIEW B | 2003年 / 68卷 / 16期
关键词
D O I
10.1103/PhysRevB.68.165103
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
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.
引用
收藏
页数:9
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