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, Mikroteknologi och nanovetenskap (MC2), Elektronikmaterial och system

Valentino R Cooper

Oak Ridge National Laboratory

Kyuho Lee

UC Berkeley

Lawrence Berkeley National Laboratory

Elsebeth Schröder

Chalmers, Mikroteknologi och nanovetenskap (MC2), Kvantkomponentfysik

T Thonhauser

Wake Forest University

Per Hyldgaard

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

Bengt Lundqvist

Chalmers, Teknisk fysik, Material- och ytteori

Reports on Progress in Physics

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

Vol. 78 066501- 066501

Drivkrafter

Hållbar utveckling

Innovation och entreprenörskap

Styrkeområden

Nanovetenskap och nanoteknik

Energi

Materialvetenskap

Fundament

Grundläggande vetenskaper

Ämneskategorier

Atom- och molekylfysik och optik

Annan fysik

Teoretisk kemi

Den kondenserade materiens fysik

DOI

10.1088/0034-4885/78/6/066501

PubMed

25978530