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Delocalization error of density-functional approximations: A distinct manifestation in hydrogen molecular chains
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10.1063/1.4768673
/content/aip/journal/jcp/137/21/10.1063/1.4768673
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/21/10.1063/1.4768673
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(a) Schematic diagram of a linear hydrogen molecular chain. Two H2 units are displayed explicitly while others are not shown. The intramolecular H−H bond length is fixed at r = 1.5 bohr, while the intermolecular distance d is varied. (b) Sketch of an H2 dimer, where θ is the angle formed by an H−H bond and the intermolecular connecting line. Geometry optimization using CCSD(T) gives r = 1.404 bohr, d = 5.941 bohr, and θ = 176.6°.

Image of FIG. 2.
FIG. 2.

Atomization energy error per H atom versus the number of H2 units at (a) d = 1.5 bohr, and (b) d = 2.25 bohr. In both cases r = 1.5 bohr is fixed for all H2 units. Scattered data are calculation results and lines are to guide the eyes.

Image of FIG. 3.
FIG. 3.

Adhesive energy error per H2 unit versus chain length at (a) d = 1.5 bohr and (b) d = 2.25 bohr. In both cases r = 1.5 bohr is fixed for all H2 units.

Image of FIG. 4.
FIG. 4.

(a) and (b) for (H2)10 at various intermolecular distances d.

Image of FIG. 5.
FIG. 5.

Evolution of ELF profiles upon stretching of the (H2)10 chain for the indicated d values. Top: isosurfaces for ELF = 0.5 (homogeneous electron gas value). Bottom: 1D profiles around the saddle point.

Image of FIG. 6.
FIG. 6.

(a) and (b) for the dimers H2…H2 at various intermolecular distances d.

Image of FIG. 7.
FIG. 7.

versus for linear hydrogen molecular chains at r = 1.5 bohr and d = 2.25 bohr; cf. Fig. 3(b). The dashed lines indicate linear extrapolation from calculated data of n ⩽ 10 to n → ∞.

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/content/aip/journal/jcp/137/21/10.1063/1.4768673
2012-12-05
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Delocalization error of density-functional approximations: A distinct manifestation in hydrogen molecular chains
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/21/10.1063/1.4768673
10.1063/1.4768673
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