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
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
Bengt Lundqvist
Chalmers, Applied Physics, Materials and Surface Theory
Reports on Progress in Physics
0034-4885 (ISSN) 1361-6633 (eISSN)
Vol. 78 6 066501- 066501Driving Forces
Sustainable development
Innovation and entrepreneurship
Areas of Advance
Nanoscience and Nanotechnology
Energy
Materials Science
Roots
Basic sciences
Infrastructure
C3SE (-2020, Chalmers Centre for Computational Science and Engineering)
Subject Categories (SSIF 2011)
Atom and Molecular Physics and Optics
Other Physics Topics
Theoretical Chemistry
Condensed Matter Physics
DOI
10.1088/0034-4885/78/6/066501
PubMed
25978530