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arxiv: 1309.1756 · v1 · pith:DBL7KNUTnew · submitted 2013-09-06 · ❄️ cond-mat.mtrl-sci · cond-mat.mes-hall· cond-mat.soft· physics.chem-ph

An exchange functional that tests the robustness of the plasmon description of the van der Waals density functional

classification ❄️ cond-mat.mtrl-sci cond-mat.mes-hallcond-mat.softphysics.chem-ph
keywords exchangedescriptionfunctionalplasmonregimevdw-df1accuratebinding
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Is the plasmon description within the non-local correlation of the van der Waals density functional by Dion and coworkers (vdW-DF1) robust enough to describe all exchange-correlation components? To address this question, we design an exchange functional, termed LV-PW86r based on this plasmon description as well as recent analysis on exchange in the large $s$-regime. In the regime with reduced gradients $s=|\nabla n|/2n k_{\rm F}(n)$ smaller than $\approx 2.5$, dominating the non-local correlation part of the binding energy, the enhancement factor $F_x(s)$ closely resembles the Langreth-Vosko screened exchange. In the $s$-regime beyond, dominated by exchange, $F_x(s)$ passes smoothly over to the revised Perdew-Wang-86 form. Our tests indicate that vdW-DF1(LV-PW86r) produces accurate separations and binding energies of the S22 data set of molecular dimers as well as accurate lattice constants of layered materials and tightly-bound solids. These results suggest that vdW-DF1 has a good plasmon description in the low-to-moderate $s$-regime.

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