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Title: van der Waals forces in density functional theory: a review of the vdW-DF method

We review a density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology. 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.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [4] ;  [4]
  1. Univ. of Oslo (Norway); Chalmers Univ. of Technology, Goteborg (Sweden)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
  4. Chalmers Univ. of Technology, Goteborg (Sweden)
  5. Wake Forest Univ., Winston-Salem, NC (United States)
Publication Date:
OSTI Identifier:
1185492
Grant/Contract Number:
DE-AC05-00OR22725; FG02-12ER16362; DMR-1145968; VR-2011-4052; VR-2010-4149
Type:
Accepted Manuscript
Journal Name:
Reports on Progress in Physics
Additional Journal Information:
Journal Volume: 78; Journal Issue: 6; Journal ID: ISSN 0034-4885
Publisher:
IOP Publishing
Research Org:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY