结合基于密度的动态相关和简化的密度矩阵强相关描述
Combining density based dynamical correlation with a reduced density matrix strong correlation description
摘要：
提出了一种结合密度和一阶约化密度矩阵（1 RDM）的泛函方法，用于计算分子多键离解的势能曲线。它的1 RDM功能的一部分，对密度泛函，有效地近似从头算对密度的完整的活性空间自洽场（CASSCF）方法。采用相应的顶对密度泛函近似，对密度泛函理论（DFT）中的一个关联泛函进行了双计数校正。用扩展的Löwdin-Shull（ELS）1 RDM泛函（含色散修正和多键修正）和ELS-DM修正DFT方法计算了N_2、H_2O和H_2CO分子中多键离解的PEC.此外，通过附加M修正，ELS-DM的DFT+M能很好地再现Lie和Clementi提出的N_2分子的PEC.
英文摘要：
A combined density and first-order reduced-density-matrix (1RDM) functional method is proposed for the calculation of potential energy curves (PECs) of molecular multibond dissociation. Its 1RDM functional part, a pair density functional, efficiently approximates the ab initio pair density of the complete active space self-consistent-field (CASSCF) method. The corresponding approximate on top pair density Π is employed to correct for double counting a correlation functional of density functional theory (DFT). The proposed ELS-DMΠDFT method with the extended Löwdin-Shull (ELS) 1RDM functional with dispersion and multibond (DM) corrections augmented with the ΠDFT functional closely reproduces PECs of multibond dissociation in the paradigmatic N_2 , H_2O, and H_2CO molecules calculated with the recently proposed CASΠDFT (CASSCF augmented with a Π based scaled DFT correlation correction) method. Furthermore, with the additional M-correction, ELS-DMΠDFT+M reproduces well the benchmark PEC of the N_2 molecule by Lie and Clementi.
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