van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
Artikel i vetenskaplig tidskrift, 2014

The theoretical description of sparse matter attracts much interest, in particular for those ground-state properties that can be described by density functional theory. One proposed approach, the van der Waals density functional (vdW-DF) method, rests on strong physical foundations and offers simple yet accurate and robust functionals. A very recent functional within this method called vdW-DF-cx [K. Berland and P. Hyldgaard, Phys. Rev. B89, 035412 (2014)] stands out in its attempt to use an exchange energy derived from the same plasmon-based theory from which the nonlocal correlation energy was derived. Encouraged by its good performance for solids, layered materials, and aromatic molecules, we apply it to several systems that are characterized by competing interactions. These include the ferroelectric response in PbTiO3, the adsorption of small molecules within metal-organic frameworks, the graphite/diamond phase transition, and the adsorption of an aromatic-molecule on the Ag(111) surface. Our results indicate that vdW-DF-cx is overall well suited to tackle these challenging systems. In addition to being a competitive density functional for sparse matter, the vdW-DF-cx construction presents a more robust general-purpose functional that could be applied to a range of materials problems with a variety of competing interactions.

Författare

Kristian Berland

Chalmers, Mikroteknologi och nanovetenskap (MC2), Elektronikmaterial och system

Calvin A. Arter

Wake Forest University

Valentino R Cooper

Oak Ridge National Laboratory

Kyuho Lee

University of California

Lawrence Berkeley National Laboratory

Bengt Lundqvist

Chalmers, Teknisk fysik, Material- och ytteori

Elsebeth Schröder

Chalmers, Mikroteknologi och nanovetenskap (MC2), Kvantkomponentfysik

T Thonhauser

Wake Forest University

Per Hyldgaard

Chalmers, Mikroteknologi och nanovetenskap (MC2), Elektronikmaterial och system

Journal of Chemical Physics

0021-9606 (ISSN) 1089-7690 (eISSN)

Vol. 140 18A539 - 18A539

Styrkeområden

Nanovetenskap och nanoteknik

Energi

Materialvetenskap

Fundament

Grundläggande vetenskaper

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

Ämneskategorier

Atom- och molekylfysik och optik

Annan materialteknik

Nanoteknik

Den kondenserade materiens fysik

DOI

10.1063/1.4871731