van der Waals forces in density functional theory: a review of the vdW-DF method
Abstract
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:
-
- Univ. of Oslo (Norway); Chalmers Univ. of Technology, Goteborg (Sweden)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
- Chalmers Univ. of Technology, Goteborg (Sweden)
- Wake Forest Univ., Winston-Salem, NC (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1185492
- Alternate Identifier(s):
- OSTI ID: 1238887
- Grant/Contract Number:
- DE-AC05-00OR22725; FG02-12ER16362; DMR-1145968; VR-2011-4052; VR-2010-4149; CSD; MSED
- Resource 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
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Berland, Kristian, Cooper, Valentino R., Lee, Kyuho, Schröder, Elsebeth, Thonhauser, T., Hyldgaard, Per, and Lundqvist, Bengt I. van der Waals forces in density functional theory: a review of the vdW-DF method. United States: N. p., 2015.
Web. doi:10.1088/0034-4885/78/6/066501.
Berland, Kristian, Cooper, Valentino R., Lee, Kyuho, Schröder, Elsebeth, Thonhauser, T., Hyldgaard, Per, & Lundqvist, Bengt I. van der Waals forces in density functional theory: a review of the vdW-DF method. United States. https://doi.org/10.1088/0034-4885/78/6/066501
Berland, Kristian, Cooper, Valentino R., Lee, Kyuho, Schröder, Elsebeth, Thonhauser, T., Hyldgaard, Per, and Lundqvist, Bengt I. Fri .
"van der Waals forces in density functional theory: a review of the vdW-DF method". United States. https://doi.org/10.1088/0034-4885/78/6/066501. https://www.osti.gov/servlets/purl/1185492.
@article{osti_1185492,
title = {van der Waals forces in density functional theory: a review of the vdW-DF method},
author = {Berland, Kristian and Cooper, Valentino R. and Lee, Kyuho and Schröder, Elsebeth and Thonhauser, T. and Hyldgaard, Per and Lundqvist, Bengt I.},
abstractNote = {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.},
doi = {10.1088/0034-4885/78/6/066501},
journal = {Reports on Progress in Physics},
number = 6,
volume = 78,
place = {United States},
year = {Fri May 15 00:00:00 EDT 2015},
month = {Fri May 15 00:00:00 EDT 2015}
}
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