van der Waals forces in density functional theory: a review of the vdW-DF method
Artikel i vetenskaplig tidskrift, 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.
Författare
Kristian Berland
Chalmers, Teknisk fysik, Elektronikmaterial
Valentino R Cooper
Oak Ridge National Laboratory
Kyuho Lee
University of California
Lawrence Berkeley National Laboratory
Elsebeth Schröder
Chalmers, Mikroteknologi och nanovetenskap, Kvantkomponentfysik
T Thonhauser
Wake Forest University
Per Hyldgaard
Chalmers, Teknisk fysik, Elektronikmaterial
Bengt Lundqvist
Chalmers, Teknisk fysik, Material- och ytteori
Reports on Progress in Physics
0034-4885 (ISSN) 1361-6633 (eISSN)
Vol. 78 6 066501- 066501Drivkrafter
Hållbar utveckling
Innovation och entreprenörskap
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 fysik
Teoretisk kemi
Den kondenserade materiens fysik
DOI
10.1088/0034-4885/78/6/066501
PubMed
25978530