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Title: van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions

Abstract

The theoretical description of sparse matter attracts much interest, in particular for those groundstateproperties that can be described by density functional theory (DFT). One proposed approach,the van der Waals density functional (vdW-DF) method, rests on strong physical foundations andoffers simple yet accurate and robust functionals. A very recent functional within this method calledvdW-DF-cx [K. Berland and P. Hyldgaard, Phys. Rev. B, in print] stands out in its attempt to usean exchange energy derived from the same plasmon-based theory from which the nonlocal correlationenergy was derived. Encouraged by its good performance for solids, layered materials, and aromaticmolecules, we apply it to several systems that are characterized by competing interactions. Theseinclude the ferroelectric response in PbTiO3, the adsorption of small molecules within metal-organicframeworks (MOFs), the graphite/diamond phase transition, and the adsorption of an aromaticmoleculeon the Ag(111) surface. Our results indicate that vdW-DF-cx is overall well suited totackle these challenging systems. In addition to being a competitive density functional for sparsematter, the vdW-DF-cx construction presents a more robust general purpose functional that couldbe applied to a range of materials problems with a variety of competing interactions.

Authors:
 [1];  [2]; ORCiD logo [3];  [4];  [1];  [1];  [2];  [1]
  1. Chalmers University of Technology, Sweden
  2. Wake Forest University, Winston-Salem
  3. ORNL
  4. Lawrence Berkeley National Laboratory (LBNL)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1130429
DOE Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 140; Journal Issue: 18; Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English

Citation Formats

Berland, Kristian, Arter, Calvin A., Cooper, Valentino R., Lee, Kyuho, Lundqvist, Bengt I., Schroder, Elsebeth, Thonhauser, Timo, and Hyldgaard, Per. van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions. United States: N. p., 2014. Web. doi:10.1063/1.4871731.
Berland, Kristian, Arter, Calvin A., Cooper, Valentino R., Lee, Kyuho, Lundqvist, Bengt I., Schroder, Elsebeth, Thonhauser, Timo, & Hyldgaard, Per. van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions. United States. https://doi.org/10.1063/1.4871731
Berland, Kristian, Arter, Calvin A., Cooper, Valentino R., Lee, Kyuho, Lundqvist, Bengt I., Schroder, Elsebeth, Thonhauser, Timo, and Hyldgaard, Per. Tue . "van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions". United States. https://doi.org/10.1063/1.4871731.
@article{osti_1130429,
title = {van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions},
author = {Berland, Kristian and Arter, Calvin A. and Cooper, Valentino R. and Lee, Kyuho and Lundqvist, Bengt I. and Schroder, Elsebeth and Thonhauser, Timo and Hyldgaard, Per},
abstractNote = {The theoretical description of sparse matter attracts much interest, in particular for those groundstateproperties that can be described by density functional theory (DFT). One proposed approach,the van der Waals density functional (vdW-DF) method, rests on strong physical foundations andoffers simple yet accurate and robust functionals. A very recent functional within this method calledvdW-DF-cx [K. Berland and P. Hyldgaard, Phys. Rev. B, in print] stands out in its attempt to usean exchange energy derived from the same plasmon-based theory from which the nonlocal correlationenergy was derived. Encouraged by its good performance for solids, layered materials, and aromaticmolecules, we apply it to several systems that are characterized by competing interactions. Theseinclude the ferroelectric response in PbTiO3, the adsorption of small molecules within metal-organicframeworks (MOFs), the graphite/diamond phase transition, and the adsorption of an aromaticmoleculeon the Ag(111) surface. Our results indicate that vdW-DF-cx is overall well suited totackle these challenging systems. In addition to being a competitive density functional for sparsematter, the vdW-DF-cx construction presents a more robust general purpose functional that couldbe applied to a range of materials problems with a variety of competing interactions.},
doi = {10.1063/1.4871731},
url = {https://www.osti.gov/biblio/1130429}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 18,
volume = 140,
place = {United States},
year = {2014},
month = {4}
}

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