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Density functional estimations of Heisenberg exchange constants in oligonuclear magnetic compounds: Assessment of density functional theory versus ab initio
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10.1063/1.3264570
/content/aip/journal/jcp/131/22/10.1063/1.3264570
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/22/10.1063/1.3264570

Figures

Image of FIG. 1.
FIG. 1.

models.

Image of FIG. 2.
FIG. 2.

Regression line for full CI, values with respect to (DFT) values obtained with the Becke00-x-only functional. The details of the regression analysis results can be found in Table III.

Image of FIG. 3.
FIG. 3.

Ab initio vs DFT calculated exchange coupling constants and regression lines for functionals 2–5. The details of the regression analysis results can be found in Table III.

Image of FIG. 4.
FIG. 4.

Left hand side minus right hand side of Eq. (1) for square- with . Ideally should be strictly equal to zero. The numbering of the functionals can be found in Table I; LDA: green, GGAs: blue, meta-GGAs: red, and hybrids: black.

Image of FIG. 5.
FIG. 5.

Left hand side minus right hand side of Eq. (1), tetrahedral with . The numbering of density functionals is given in Table I; LDA: green, GGAs: blue, meta-GGAs: red, and hybrids: black.

Tables

Generic image for table
Table I.

Numbering of density functionals as in the present paper.

Generic image for table
Table II.

Illustration of the required total electronic energies of HS and BS Slater determinants.

Generic image for table
Table III.

Top 15 functionals, sorted according to the best from regression analysis of DFT values as compared to the full CI ones, for the calculation Heisenberg exchange constants in bi-, tri-, and tetra-nuclear magnetic centers according to Eq. (4).

Generic image for table
Table IV.

Calculated values from two different roots (see text) and singular values.

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/content/aip/journal/jcp/131/22/10.1063/1.3264570
2009-12-11
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Density functional estimations of Heisenberg exchange constants in oligonuclear magnetic compounds: Assessment of density functional theory versus ab initio
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/22/10.1063/1.3264570
10.1063/1.3264570
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