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Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments. II. The importance of gauge invariance for large-core semi-local pseudopotentials
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10.1063/1.4731465
/content/aip/journal/jcp/137/1/10.1063/1.4731465
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/1/10.1063/1.4731465

Figures

Image of FIG. 1.
FIG. 1.

Comparison of HF isotropic magnetizabilities with (red bars) and without (blue bars) core corrections for AuF at different levels of theory. All values are given in a.u.

Image of FIG. 2.
FIG. 2.

Comparison of HF anisotropic magnetizabilities for AuF at different levels of theory. All values are given in a.u.

Image of FIG. 3.
FIG. 3.

Comparison of isotropic magnetizabilities (per Sn atom in a.u) for Sn n (n = 1–20) with increasing cluster size at the B3LYP level of theory for various SRPPs applied (with and without CC). All data contain the gauge corrections.

Tables

Generic image for table
Table I.

Tensor components of the diamagnetic ( and ), paramagnetic (), and total () magnetizabilities of AuF obtained using the gauge-invariant pseudopotential method. The total isotropic components (ξ iso ) and the anisotropies (ξ aniso ) of the calculated magnetizabilities are also listed. Nonrelativistic and relativistic all-electron results from Ref. 3 are given for comparison. Core contributions (see text) have been added to the PP results. The molecule is aligned along the z-axis with the origin at the centre of mass. All values are given in a.u.

Generic image for table
Table II.

Gauge corrections to the xx tensor components () of the magnetizability of AuF. The gauge correction to all diamagnetic terms and to ξ zz is zero. The molecule is aligned along the z axis with the origin at the centre of mass. All values are given in a.u.

Generic image for table
Table III.

Tensor components of the diamagnetic ( and ), paramagnetic (), and total () magnetizabilities of Sn2 obtained using a (22s/19p/13d/5f) atomic natural orbital (ANO) basis set and the gauge-invariant pseudopotential method. The total isotropic components (ξ iso ) and the anisotropies (ξ aniso ) of the calculated magnetizabilities are also listed. Relativistic all-electron results from Ref. 3 are given for comparison. Core contributions (see text) have been added to the PP results. The molecule is aligned along the z axis with the origin at the centre of mass. All values are given in a.u.

Generic image for table
Table IV.

Gauge corrections to the xx tensor components () of the magnetizability of Sn2 obtained using a (22s/19p/13d/5f) ANO basis set. The gauge correction to all diamagnetic terms and to ξ zz is zero. The molecule is aligned along the z axis with the origin at the centre of mass. All values are given in a.u.

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/content/aip/journal/jcp/137/1/10.1063/1.4731465
2012-07-05
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments. II. The importance of gauge invariance for large-core semi-local pseudopotentials
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/1/10.1063/1.4731465
10.1063/1.4731465
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