论文标题
破碎的对称性自符合GW方法：自旋污染程度和评估固体抗fiferromagnets中有效交换耦合
Broken-symmetry self-consistent GW approach: degree of spin contamination and evaluation of effective exchange couplings in solid antiferromagnets
论文作者
论文摘要
我们采用断裂的对称策略，以评估完全自,， GW方法中的有效磁常量$ J $。为了了解破碎的对称周期性解决方案中存在的自旋污染程度，我们提出了几个尺寸扩展的数量，这些量表明，不受限制的自隔离的GW很好地保留了不受限制的Hartree-fock解决方案的断裂对称性。提取的$ j $接近从多次波浪功能计算中获得的$ J $。在本文中，我们建立了一个可靠的计算程序，用于从自洽的GW计算中找到磁耦合常数，并将其应用于固体抗抗铁磁镍和锰氧化物。
We adopt a broken-symmetry strategy for evaluating effective magnetic constants $J$ within the fully self-consistent GW method. To understand the degree of spin contamination present in broken-symmetry periodic solutions, we propose several size-extensive quantities that demonstrate that the unrestricted self-consistent GW preserves well the broken-symmetry character of the unrestricted Hartree--Fock solutions. The extracted $J$ are close to the ones obtained from multireference wave-function calculations. In this paper, we establish a robust computational procedure for finding magnetic coupling constants from self-consistent GW calculations and apply it to solid antiferromagnetic nickel and manganese oxides.
