Perspective: Coupled cluster theory for atoms and molecules in strong magnetic fields
Perspective: Coupled cluster theory for atoms and molecules in strong magnetic fields
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观点：强磁场中原子和分子的耦合簇理论
DOI：
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发表时间：
2018
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通讯作者：
S. Stopkowicz
中科院分区：
文献类型：
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作者：
S. Stopkowicz
在这个角度来看，在强磁场中的原子和分子的理论治疗进行了讨论。由于这是一个相当未开发的领域，理论的准确预测是必不可少的。这在天体物理学的背景下对于解释白矮星的观测光谱特别重要，白矮星可以表现出大约1 B0（1235，000 T）的磁场。超出微扰极限的理论处理需要能够处理有限磁场的方法。使用耦合集群（CC）以及运动方程CC理论所获得的结果，提出了一个重点讨论的所谓的“垂直顺磁键合机制”，以及电子相关的总能量和结合能的影响。此外，还讨论了电流密度泛函理论中泛函的性质。由于精确的结果是完全未知的，高度准确的基准是必不可少的，以评估密度泛函理论结果的质量。最后，对未来的理论发展进行了展望。
In this perspective, the theoretical treatment of atoms and molecules in strong magnetic fields is discussed. As this is a rather unexplored field, accurate predictions from theory are essential. This is particularly important in the context of astrophysics for the interpretation of observational spectra from white-dwarf stars that can exhibit magnetic fields up to about 1 B0 ( ≈ 235,000 T). A theoretical treatment beyond the pertubation limit requires methods that can deal with finite magnetic fields. Results obtained using coupled cluster (CC) as well as equation-of-motion CC theory are presented with a focus on a discussion of the so-called “perpendicular paramagnetic bonding mechanism” as well as on the influence of electron correlation on total and binding energies. Additionally, the performance of functionals in current density functional theory is discussed. As exact results are completely unknown, highly accurate benchmarks are essential to assess the quality of density functional theory results. Finally, an outlook on future theoretical developments is given.