S. J. Mali, R. M. Singru, Vijay A. Singh, D. Kanhere
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引用次数: 0
摘要
由Langreth和Mehl提出的非局部密度泛函的完全自洽实现(参见物理学)。Rev. B, vol.28, p.1809, 1983)与原子在凝胶中的模型一起用于计算金属Li Be, Mg, Al和固体Si的一些电子性质。研究发现，Langreth和Mehl的非局域密度近似与局域密度近似相比，在轨道特征值和总能量上都有提高。
Calculation of electronic properties of some solids using the non-local density approximation
The fully self-consistent implementation of the non-local density functional as suggested by Langreth and Mehl (see Phys. Rev. B, vol.28, p.1809, 1983) has been used in conjunction with the atom-in-jellium model to calculate some electronic properties of metallic Li Be, Mg and Al and solid Si. It is found that the non-local density approximation of Langreth and Mehl, when compared with the local density approximation, shows an improvement in the orbital eigenvalues and total energies.
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