基于密度矩阵嵌入的多参考扰动理论方法对单离子磁铁

Zhebin Guan1, Hong Jiang1

  • 1Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.

概括

密度矩阵嵌入理论 (DMET) 与NEVPT2 (DMET + NEVPT2) 结合,准确计算了单离子磁铁中的磁性异性质. 这种方法显著降低了计算成本,使磁性质的先进研究成为可能.

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