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A simplified implementation of van der Waals density functionals for first-principles molecular dynamics applications
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10.1063/1.4727850
/content/aip/journal/jcp/136/22/10.1063/1.4727850
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/22/10.1063/1.4727850

Figures

Image of FIG. 1.
FIG. 1.

Binding energy of the benzene-water complex. The separation is the distance between the centers of mass of both fragments.

Image of FIG. 2.
FIG. 2.

Dihedral angles τ1, τ2, and τ3 in the aspirin molecule (hydrogen atoms not shown).

Tables

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Table I.

Equilibrium separations and binding energies of the benzene-water complex computed using our implementation and from Refs. 5 and 21.

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Table II.

Optimized structures of Pbca benzene at P ext = 0 GPa and T = 0 K using various density functionals.

Generic image for table
Table III.

Optimized crystal structure of aspirin polymorphs. Experimental data are from Ref. 34. The change in the angle β, formed by lattice vectors a and c, between form I and form II reflects the distinctive packing motifs of the dimer connected through the double carboxylic hydrogen bonds O−H⋅⋅⋅O in the two forms.

Generic image for table
Table IV.

Intra-molecular dihedral angles of the aspirin molecule in crystallized form and in the gas phase. The definition of dihedral angles is given in Figure 1. Experimental values are taken from Ref. 34.

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/content/aip/journal/jcp/136/22/10.1063/1.4727850
2012-06-12
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A simplified implementation of van der Waals density functionals for first-principles molecular dynamics applications
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/22/10.1063/1.4727850
10.1063/1.4727850
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