相对论完整活化空间自洽场方法与精确双组分哈密顿量的层级结构
Relativistic Complete Active Space Self-consistent-Field Method with a Hierarchy of Exact Two-Component Hamiltonians
AI总结：
本文提出了一种包含图像变换修正的精确双组分方案，用于系统改进相对论双电子贡献的计算，并通过基准计算验证了其在处理零磁场分裂和低能级电子态方面的有效性。
摘要：
本文报道了一种新型的精确双组分（X2C）方案，即包含图像变换修正的波动势修正的X2Ccorr方案，从而建立了一种具有系统改进的X2C方案层级，以处理相对论双电子贡献。通过基准X2C完整活化空间自洽场（CASSCF）计算研究零磁场分裂在硫族双原子分子中的贡献，仔细分析了双电子自旋轨道耦合、电子自旋自旋耦合和量子电动力学的贡献。进一步通过计算钕水合离子的低能级电子态（最多第二配位壳层）来展示基于Cholesky分解的新型实现对于相对论双组分CASSCF方法的超配置交互算法的能力。
英文摘要：
The development of a novel exact two-component (X2C) scheme with the inclusion of the picture-change correction for the fluctuation potential, the X2Ccorr scheme, is reported, hereby establishing a hierarchy of X2C schemes with systematic improvement for the treatments of relativistic two-electron contributions. Using benchmark X2C complete active space self-consistent-field (CASSCF) calculations for zero-field splittings in chalcogen diatomics, the contributions of two-electron spin-orbit coupling, electron spin-spin coupling, and quantum electrodynamics are carefully analyzed. The capability of the new Cholesky decomposition-based implementation for relativistic two-component CASSCF method using super-configuration-interaction algorithms is further demonstrated with calculations for the low-lying electronic states of neodymium aqua-ions with up to the second coordination shells.
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。
