A full-potential local-orbital approach to the density-functional calculations of solids
A full-potential local-orbital approach to the density-functional calculations of solids
复制标题
固体密度泛函计算的全势局域轨道方法
DOI：
10.1143/jpsj.66.3881
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发表时间：
1997
影响因子：
1.7
通讯作者：
K. Nakao
中科院分区：
文献类型：
--
作者：
Shugo Suzuki;K. Nakao
基于分子科学领域发展起来的密度泛函理论，将原子轨道的全势线性组合方法推广到固体的密度泛函计算中。结果表明，该方法对研究固体的结构和电子性质也很有用。石墨和六方氮化硼原子间距离的计算误差在1%以内。此外，该方法还能较好地再现原子化能和弹性常数。
A full-potential linear-combination-of-atomic-orbitals method based on the density-functional theory developed in the field of the molecular science is extended to the density-functional calculations of solids. It is shown that the method is also useful for studying both the structural and electronic properties of solids. The interatomic distances of graphite and hexagonal boron nitride are calculated within the error of less than 1%. Also, the atomization energies and the elastic constants are properly reproduced by the present method.