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首页> 外文期刊>Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature >Single reference Coupled Cluster treatment of nearly degenerate problems: Cohesive energy of antiferromagnetic lattices of spin 1 centers
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Single reference Coupled Cluster treatment of nearly degenerate problems: Cohesive energy of antiferromagnetic lattices of spin 1 centers

机译：单参考耦合簇处理几乎退化的问题：自旋1中心的反铁磁晶格的内聚能

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摘要

Lattices of antiferromagnetically coupled spins, ruled by Heisenberg Hamiltonians, are intrinsically highly degenerate systems. The present work tries to estimate the ground state energy of regular bipartite spin lattices of S = 1 sites from a single reference Coupled Cluster expansion starting from a Néel function, taken as reference. The simultaneous changes of spin momentum on adjacent sites play the role of the double excitations in molecular electronic problems. Propagation of the spin changes plays the same role as the triple excitations. The treatment takes care of the deviation of multiple excitation energies from additivity. Specific difficulties appear for 1D chains, which are not due to a near degeneracy between the reference and the vectors which directly interact with it but to the complexity of the processes which lead to the low energy configurations where a consistent reversed-Néel domain is created inside the Néel starting spin wave. Despite these difficulties a reasonable value of the cohesive energy is obtained.
机译：海森堡·汉密尔顿主义者统治的反铁磁耦合自旋晶格本质上是高度退化的系统。本工作试图从单个参考耦合簇展开式中，从Néel函数开始，将S = 1位置的规则两方自旋晶格的基态能量估计为参考。相邻位点上自旋动量的同时变化在分子电子问题中起双重激发作用。自旋变化的传播与三重激发起着相同的作用。该处理照顾了多个激发能量与加性的偏离。一维链出现特定的困难，这不是由于参考和直接与其相互作用的向量之间的简并性，而是由于过程的复杂性导致了低能配置，从而在内部创建了一致的反向奈尔结构域Néel开始旋转。尽管有这些困难，仍可获得合理的内聚能值。

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