First-principles calculations of hyperfine parameters with the all-electron mixed-basis method
First-principles calculations of hyperfine parameters with the all-electron mixed-basis method
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DOI：
10.1103/physrevb.73.045111
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发表时间：
2006-01
影响因子：
3.7
通讯作者：
M. Bahramy;M. Sluiter;Y. Kawazoe
中科院分区：
文献类型：
--
作者：
M. Bahramy;M. Sluiter;Y. Kawazoe
从密度泛函理论出发，发展了一种计算和分析超fiNe参数的有效而精确的方法。所谓的混合基方法将单电子波函数展开为定域核心函数和平面波，从而给出了原子核附近和成键区域的自旋密度的精确表示。将该方法与实验和文献报道的最佳计算方法进行了比较。结果表明，混合基方法能够以较小的计算量获得高精度的各向同性和各向异性的超fiNe参数。原子中心的势和自旋密度的径向表示允许我们在密度泛函理论的背景下，以物理透明的方式分析交换相互作用对单个核能级的影响。
Within density functional theory, an efficient and accurate method for calculating and analyzing hyperfine parameters has been developed. The so-called mixed-basis method expands the one-electron wave functions in terms of both localized nucleus-centered functions and plane waves and thereby affords an accurate representation for the spin density both in the immediate vicinity of the nucleus and in the bonding regions. The current method is compared with experiment and the best computational methods reported in the literature. The mixed-basis approach is shown to yield highly accurate isotropic and anisotropic hyperfine parameters with modest computational effort. The atom-centered radial representation of the potentials and spin densities allows us to analyze, within the context of density functional theory, the effect of the exchange interaction on the individual core levels in a physically transparent way.