论文标题
将基于密度的动力相关性与降低密度矩阵强相关描述相结合
Combining density based dynamical correlation with a reduced density matrix strong correlation description
论文作者
论文摘要
提出了一种合并的密度和一阶还原密度 - 矩阵（1RDM）功能方法，以计算分子多端分离的势能曲线（PEC）。它的1RDM功能部分，一个对密度的功能，有效地近似于完整的主动空间自符合场（CASSCF）方法的Ab intio对密度。最上对密度π上的相应近似值用于校正密度功能理论（DFT）的相关功能的双重计数。提出的ELS-DMπDFT方法具有扩展的löwdinshull（ELS）1RDM功能功能，具有分散和多块（DM）校正，并通过πDFT功能加强了在范式N_2，H_2O和H_2CO中的MultiBond Opciation的PEC，并与H_2O和H_2Co的增长量相关，并与H_2CO的增长相关。基于π的缩放DFT相关校正）方法。此外，随着额外的M校正，Els-DMπDft+M通过Lie和Clementi很好地重现了N_2分子的基准PEC。
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.
