Implementation of hyperfine coupling in all-electron mixed basis approach
Implementation of hyperfine coupling in all-electron mixed basis approach
复制标题
全电子混合基础方法中超精细耦合的实现
DOI：
10.1088/1361-6455/ab2ab3
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发表时间：
2019
期刊：
影响因子：
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通讯作者：
Ohno Kaoru
中科院分区：
文献类型：
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作者：
Terada Hiroyuki;Kanno Shota;Ohno Kaoru
为了准确评价超精细相互作用（HFI）（各向同性的费米接触项和各向异性的偶极相互作用项），我们在全电子混合基程序TOMBO中新实现了计算HFI的三次谐波程序，其中平面波（PW）和原子轨道（AO）都被用作基函数，和AO被限制在非重叠的原子球内，并由对数径向网格上的数值径向函数和解析三次谐波组成。该方法具有一个独特的优点，描述的尖点行为附近的核位置，这是必不可少的费米接触项，并显着降低所需的截止能量PW相比，通常的PW扩展方法伴随着赝势或PAW方法。我们还考虑了周围原子在偶极相互作用中的贡献。计算结果与实验数据吻合良好，表明该程序具有良好的性能。
In order to accurately evaluate hyperfine interaction (HFI)(both the isotropic, Fermi contact term and the anisotropic, dipole interaction term) of spin-polarized atoms and molecules, we newly implement the cubic harmonics routines for calculating HFI in the all-electron mixed basis code, TOMBO, in which both plane waves (PWs) and atomic orbitals (AOs) are used as basis functions, and AOs are restricted inside the non-overlapping atomic spheres and composed of the numerical radial function on a logarithmic radial mesh and analytic cubic harmonics. The method has a distinct merit of describing the cusp behavior near the nucleus position, which is essential for the Fermi contact term, and of significantly reducing the required cutoff energy for PWs compared to the usual PW expansion approach accompanied with the pseudopotential or PAW method. We also considered the contributions from surrounding atoms in the dipole interaction. Calculated results show excellent agreement with the experimental data, indicating the excellent performance of the code.