We have investigated the dispersion interaction in hydrogen chain models via density functional theory-based symmetry-adapted perturbation theory using the asymptotically corrected PBE0 energy functional. The quasimetallic and the insulating prototype systems were chosen to be hydrogen chains with equally and alternately spaced H2 units, respectively. The dependence of the dispersion energy on the chain length for quasimetallic and insulating cases has been determined for two chains arranged either in pointing or in parallel geometries. The results are compared with those previously calculated from a continuum coupled-plasmon approach [Phys. Rev. B 77, 075436 (2008)]. The interaction energy has also been modeled by pairwise summations over short fragments of the chains, demonstrating the failure of the additivity principle for the quasimetallic case, while confirming that the additivity is a qualitatively reasonable hypothesis for the insulating case.
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机译：我们已经使用渐近校正的PBE0能量泛函通过基于密度泛函理论的对称自适应扰动理论研究了氢链模型中的色散相互作用。准金属和绝缘原型系统被选择为分别具有相等且交替间隔的H2单元的氢链。对于准金属或绝缘几何形状的两条链，已经确定了准金属和绝缘情况下分散能对链长的依赖性。将该结果与先前从连续耦合等离子体激元方法[Phys。 B B 77，075436（2008）。相互作用能也已通过链的短片段上的成对求和来建模，证明了准金属情况下可加性原理的失败，同时确认了可加性是绝缘情况下的定性合理假设。
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