Generalized spin density functional theory for noncollinear molecular magnetism II—Influence of gradient correction and self-interaction correction
Generalized spin density functional theory for noncollinear molecular magnetism II—Influence of gradient correction and self-interaction correction
复制标题
非共线分子磁的广义自旋密度泛函理论II——梯度修正和自相互作用修正的影响
DOI：
10.1002/qua.1507
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发表时间：
2001
影响因子：
2.2
通讯作者：
K. Yamaguchi
中科院分区：
文献类型：
--
作者：
S. Yamanaka;D. Yamaki;S. Kiribayashi;K. Yamaguchi
我们实现了基于广义自旋轨道(GSO)的局域自旋密度近似(LSDA)和广义梯度近似(GGA)计算。对LSDA和GGA的GSO解进行了摄动格式内的进一步自相互作用修正。采用Boys局域化方法得到了合适的碳化硅轨道。计算结果与广义Hartree-Fock(GHF)方法和全组态相互作用(FCI)方法的计算结果进行了比较。通过对等边三角形和等腰三角形H3分子的计算，发现碳化硅显著改善了势面特征和总能量值。©2001 John Wiley&Sons，Inc.Int J Quantum Chem，2001
We have implemented generalized spin orbital (GSO) based localized spin density approximation (LSDA) and general gradient approximation (GGA) calculations for noncollinear magnetic systems. Further self-interaction correction (SIC) within a perturbational scheme is applied for the GSO solutions of LSDA and GGA. The Boys localization is employed to obtain appropriate SIC orbitals. The calculational results are compared with those of generalized Hartree–Fock (GHF) methods and full configuration interaction (FCI). From our calculations of equilateral and isosceles triangular H3 molecule, it was found that SIC improves significantly the feature of potential surface as well as the total energy values. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001