Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
Artikel i vetenskaplig tidskrift, 2014

Is the plasmon description within the nonlocal correlation of the van der Waals density functional by Dion and coworkers (vdW-DF) robust enough to describe all exchange-correlation components? To address this question, we design an exchange functional based on this plasmon description as well as recent analysis on exchange in the large-s regime. In the regime with reduced gradients s = |del n|/2nk(F)(n) smaller than approximate to 2.5, dominating the nonlocal 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. We term the specific exchange functional LV-PW86r, wheras the full van der Waals functional version emphasizing consistent handling of exchange is termed vdW-DF-cx. Our tests indicate that vdW-DF-cx produces accurate separations and binding energies of the S22 data set of molecular dimers as well as accurate lattice constants and bulk moduli of layered materials and tightly bound solids. These results suggest that the plasmon description within vdW-DF gives a good description of both exchange and correlation effects in the low-to-moderate s regime.

Författare

Kristian Berland

Chalmers, Teknisk fysik, Elektronikmaterial och system

Per Hyldgaard

Chalmers, Teknisk fysik, Elektronikmaterial och system

Physical Review B - Condensed Matter and Materials Physics

1098-0121 (ISSN)

Vol. 89 3 art. no. 035412-

Drivkrafter

Hållbar utveckling

Innovation och entreprenörskap

Styrkeområden

Nanovetenskap och nanoteknik

Energi

Materialvetenskap

Ämneskategorier

Fysik

Teoretisk kemi

Nanoteknik

Kemi

Den kondenserade materiens fysik

Fundament

Grundläggande vetenskaper

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1103/PhysRevB.89.035412

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Skapat

2017-10-07