arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 2003.06334cond-mat.str-elphysics.chem-ph
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用对称性破缺$G_0W_0$方法计算交换耦合常数

Broken symmetry $G_0W_0$ approach for the evaluation of exchange coupling constants

Akseli Mansikkamäki, Zhishou Huang, Naoya Iwahara, Liviu F. Chibotaru

摘要:

研究了对称性破缺的$G_0W_0$近似计算各向同性交换耦合常数的适用性。用一个简单的H-He-H模型系统,所得结果比对称性破缺Hartree-Fock和对称性破缺密度泛函理论的结果都有显著的改进.在更现实的铜(II)配合物的情况下,包括$G_0W_0$校正不会导致结果的明显改善。的差异被解释为改进的磁轨道空间内的相互作用的描述后,列入的$G_0W_0$校正,但恶化的描述外的磁轨道空间的电荷和自旋极化效应。总的来说,结果表明,基于$GW$方法的计算方法有可能提高交换耦合常数的计算估计。

英文摘要:

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.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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