van der Waals forces in density functional theory: a review of the vdW-DF method
Journal article, 2015

A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that led to the construction of the Rutgers–Chalmers van der Waals density functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasizing more recent efforts which have sought to improve its accuracy. In addition to technical details, we discuss a range of recent applications that illustrate the necessity of including dispersion interactions in DFT. This review highlights the value of the vdW-DF method as a general-purpose method, not only for dispersion bound systems, but also in densely packed systems where these types of interactions are traditionally thought to be negligible.

Author

Kristian Berland

Chalmers, Applied Physics, Electronics Material and Systems Laboratory

Valentino R Cooper

Oak Ridge National Laboratory

Kyuho Lee

University of California

Lawrence Berkeley National Laboratory

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

Bengt Lundqvist

Chalmers, Applied Physics, Materials and Surface Theory

Reports on Progress in Physics

0034-4885 (ISSN) 1361-6633 (eISSN)

Vol. 78 6 066501- 066501

Driving Forces

Sustainable development

Innovation and entrepreneurship

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 Physics Topics

Theoretical Chemistry

Condensed Matter Physics

DOI

10.1088/0034-4885/78/6/066501

PubMed

25978530

More information

Latest update

8/27/2018