van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
Journal article, 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.

Author

Kristian Berland

Chalmers, Applied Physics, Electronics Material and Systems Laboratory

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, Applied Physics, Materials and Surface Theory

Elsebeth Schröder

Chalmers, Microtechnology and Nanoscience (MC2), Quantum Device Physics

T Thonhauser

Wake Forest University

Per Hyldgaard

Chalmers, Applied Physics, Electronics Material and Systems Laboratory

Journal of Chemical Physics

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

Vol. 140 18 18A539 - 18A539

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)

Energy

Materials Science

Roots

Basic sciences

Infrastructure

C3SE (Chalmers Centre for Computational Science and Engineering)

Subject Categories

Atom and Molecular Physics and Optics

Other Materials Engineering

Nano Technology

Condensed Matter Physics

DOI

10.1063/1.4871731

More information

Latest update

4/20/2018