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- W3039779986 abstract "A combined density and density-matrix functional method is proposed for the calculation of potential energy curves of molecular multibond dissociation. Its density-matrix part, a pair-density functional, efficiently approximates the ab initio pair density of the complete active space (CAS) method. The corresponding approximate on-top pair density $mathrm{ensuremath{Pi}}$ is employed to correct for double counting in the correlation energy functional. The proposed $mathrm{ELS}+$ method, which augments the extended Lowdin-Shull (ELS) density-matrix functional with the $mathrm{ensuremath{Pi}}$-based scaled density functional, closely reproduces potential curves of the paradigmatic multibond dissociation in ${mathrm{N}}_{2}, {mathrm{H}}_{2}mathrm{O}$, and ${mathrm{H}}_{2}mathrm{CO}$ molecules calculated with the recently proposed $mathrm{CAS}mathrm{ensuremath{Pi}}mathrm{DFT}$ [CAS augmented with the $mathrm{ensuremath{Pi}}$-based scaled correlation correction of density functional theory (DFT)] method. Furthermore, with the additional correction for the intrafragment correlation between the broken-bond electrons, $mathrm{ELS}++$ reproduces well the benchmark potential curve of the ${mathrm{N}}_{2}$ molecule by Lie and Clementi." @default.
- W3039779986 created "2020-07-10" @default.
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- W3039779986 date "2020-09-15" @default.
- W3039779986 modified "2023-09-27" @default.
- W3039779986 title "Combining density-based dynamical correlation with a reduced-density-matrix strong-correlation description" @default.
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- W3039779986 doi "https://doi.org/10.1103/physreva.102.032815" @default.
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