An ab initio Hartree-Fock pseudopotential approach to the ground-state properties of Si
An ab initio Hartree-Fock pseudopotential approach to the ground-state properties of Si
复制标题
Si 基态性质的从头 Hartree-Fock 赝势方法
DOI：
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发表时间：
1985
期刊：
影响因子：
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通讯作者：
I. Ohkoshi
中科院分区：
文献类型：
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作者：
I. Ohkoshi
提出了一种研究硅基态性质的从头算Hartree-Fock （HF）伪势方法。采用的方法是高频近似中的平面波自洽带计算。给出了平衡晶格常数、内聚能、体积模量、电荷密度和能带结构的计算结果。讨论了高频近似中被忽略的相关贡献。
An ab initio Hartree-Fock (HF) pseudopotential approach to the ground-state properties of silicon is presented. The methods used is the plane-wave self-consistent band calculation in the HF approximation. Results for the equilibrium lattice constant, cohesive energy, bulk modulus, charge density and band structure are given. The correlation contribution neglected in the HF approximation is discussed.