论文标题
破碎的对称$ G_0W_0 $用于评估交换耦合常数的方法
Broken symmetry $G_0W_0$ approach for the evaluation of exchange coupling constants
论文作者
论文摘要
已经研究了$ G_0W_0 $ $近似在各向同性交换耦合常数计算的损坏的对称版本的适用性。使用简单的H-H-H模型系统，结果表明，与破碎的对称性hartree和断裂的对称性密度功能理论相比，结果显着且一致地改善。在更现实的双金属铜（II）复合物的情况下，包含$ g_0w_0 $校正并不会导致结果明显改善。差异是通过在包含$ g_0w_0 $校正后的磁轨道空间中对相互作用的改进描述来解释的，但对电荷轨道空间之外的电荷和自旋极化效应的描述恶化。总体而言，结果表明，基于$ GW $方法的计算方法具有改善交换耦合常数的计算估计的潜力。
The applicability of a broken symmetry version of the $G_0W_0$ approximation to the calculation of isotropic exchange coupling constants has been studied. Using a simple H--He--H model system the results show a significant and consistent improvement of the results over both broken symmetry Hartree--Fock and broken symmetry density functional theory. In the case of more realistic bimetallic Cu(II) complexes, inclusion of the $G_0W_0$ correction does not lead to obvious improvement in the results. The discrepancies are explained by improved description of the interactions within the magnetic orbital space upon inclusion of the $G_0W_0$ corrections but deterioration of the description of charge- and spin-polarization effects outside the magnetic orbital space. Overall the results show that computational methods based on the $GW$ method have a potential to improve computational estimates of exchange coupling constants.
