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- W4210933086 abstract "The $Delta$NO two-electron density matrix (2-RDM) and energy expression are derived from a multideterminantal wave function. The approximate $Delta$NO 2-RDM is combined with an on-top density functional and a double-counting correction to capture electron correlation. A trust-region Newton's method optimization algorithm for the simultaneous optimization of $Delta$NO orbitals and occupancies is introduced and compared to the previous iterative diagonalization algorithm. The combination of $Delta$NO and two different on-top density functionals, Colle-Salvetti (CS) and OF, is assessed on small hydrogen clusters and compared to density functional, single-reference coupled cluster, and multireference perturbation theory (MRMP2) methods. The $Delta$NO-CS and $Delta$NO-OF methods outperform the single-reference methods, and are comparable to MRMP2. However, there is a distinct qualitative error in the $Delta$NO potential energy surface for H$_4$ compared to the exact. This discrepancy is explained through analysis of the $Delta$NO orbitals, occupancies and the two-electron density." @default.
- W4210933086 created "2022-02-09" @default.
- W4210933086 creator A5008205287 @default.
- W4210933086 creator A5013626426 @default.
- W4210933086 creator A5078857039 @default.
- W4210933086 date "2022-03-01" @default.
- W4210933086 modified "2023-09-29" @default.
- W4210933086 title "<b>Δ</b>NO and the complexities of electron correlation in simple hydrogen clusters" @default.
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