论文标题
磁性交换耦合常数的理论预测来自断裂对称耦合群集计算的理论预测
Theoretical Prediction of Magnetic Exchange Coupling Constants from Broken-Symmetry Coupled Cluster Calculations
论文作者
论文摘要
交换耦合常数（$ j $）是对磁系统自旋光谱的理解至关重要的。在这里，我们研究了Noodleman和Yamaguchi与耦合群集（CC）方法的破碎对称（BS）方法，以获得交换耦合。从CC计算出的$ J $值随着CC激发水平的提高而平稳地收敛于FCI结果。我们将此BS-CC方案与互补的EOM-CC方法进行比较，以选择桥接的分子病例，并从其他一些方法中给出了其他方法的结果。
Exchange coupling constants ($J$) are fundamental to the understanding of spin spectra of magnetic systems. Here we investigate the broken-symmetry (BS) approaches of Noodleman and Yamaguchi in conjunction with coupled cluster (CC) methods to obtain exchange couplings. $J$ values calculated from CC in this fashion converge smoothly towards the FCI result with increasing level of CC excitation. We compare this BS-CC scheme to the complementary EOM-CC approach on a selection of bridged molecular cases and give results from a few other methodologies for context.
