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A comparison model between density functional and wave function theories by means of the Löwdin partitioning technique
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10.1063/1.4802200
/content/aip/journal/jcp/138/17/10.1063/1.4802200
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/17/10.1063/1.4802200

Figures

Image of FIG. 1.
FIG. 1.

Qualitative representation of the Löwdin function () for a FCI problem with = 8 CSFs and = , to show the general behaviour of this function. In this example, the horizontal asymptote corresponds to (i.e., single configuration representations: RHF for closed shell systems, ROHF or GVB for open shell singlets and triplets). The points ≤ ⋯ ≤ correspond to the set of eigenvalues of the full matrix of dimension = 8 (i.e., those in which () = ). The − 1 = 7 vertical asymptotes ≤ ⋯ ≤ correspond to the eigenvalues of the − 1 reduced matrix, namely, . See text for more explanation details of this plot.

Tables

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Table I.

Relevant values for the Löwdin function (dimension of the FCI space, eigenvalues of the FCI matrix, etc.) and energies obtained using HF and several standard parameterizations of the [] functional for LDA, GGA (PW91PW91, BLYP, and PBEPBE ), meta-GGA (revTPSS, PKZBPKZB, and VSXC ) and hybrid (B3LYP and PBE0 ) approximations. In all cases, the basis set is STO-3G and the geometries correspond to CISD/6-31g optimised structures. (Boldface italics are used to separate the different blocks: FCI dimensions and eigenvalues (rows 1–7), ( = 0) (row 8), (HF/ROHF) = (row 9), and DFT based calculations (rows 10–18)).

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/content/aip/journal/jcp/138/17/10.1063/1.4802200
2013-05-02
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A comparison model between density functional and wave function theories by means of the Löwdin partitioning technique
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/17/10.1063/1.4802200
10.1063/1.4802200
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