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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 ground-state properties that can be described by density functional theory. One proposed approach, the van der Waals density functional (vdW-DF) method, rests on strong physical foundations and offers simple yet accurate and robust functionals. A very recent functional within this method called vdW-DF-cx [K. Berland and P. Hyldgaard, Phys. Rev. B 89, 035412 (2014)] stands out in its attempt to use an exchange energy derived from the same plasmon-based theory from which the nonlocal correlation energy was derived. Encouraged by its good performance for solids, layered materials, and aromatic molecules, we apply it to several systems that are characterized by competing interactions. These include the ferroelectric response in PbTiO{sub 3}, the adsorption of small molecules within metal-organic frameworks, the graphite/diamond phase transition, and the adsorption of an aromatic-molecule on the Ag(111) surface. Our results indicate that vdW-DF-cx is overall well suited to tackle these challenging systems. In addition to being a competitive density functional for sparse matter, the vdW-DF-cx construction presents a more robust general-purpose functional that could be applied to a range of materials problems with a variety of competing interactions.

Authors:
 [1]; ;  [2];  [3];  [4];  [5]; ;  [1]
  1. Microtechnology and Nanoscience, MC2, Chalmers University of Technology, SE-412 96 Göteborg (Sweden)
  2. Department of Physics, Wake Forest University, Winston-Salem, North Carolina 27109 (United States)
  3. Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6114 (United States)
  4. Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
  5. Department of Applied Physics, Chalmers University of Technology, SE-412 96 Göteborg (Sweden)
Publication Date:
OSTI Identifier:
22253008
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 140; Journal Issue: 18; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ADSORPTION; DENSITY FUNCTIONAL METHOD; FERROELECTRIC MATERIALS; GRAPHITE; GROUND STATES; INTERACTIONS; PHASE TRANSFORMATIONS; SILVER 111; SOLIDS; VAN DER WAALS FORCES

Citation Formats

Berland, Kristian, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, Arter, Calvin A., Thonhauser, T., Cooper, Valentino R., Lee, Kyuho, Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, Lundqvist, Bengt I., Schröder, Elsebeth, 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, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, Arter, Calvin A., Thonhauser, T., Cooper, Valentino R., Lee, Kyuho, Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, Lundqvist, Bengt I., Schröder, Elsebeth, & 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, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, Arter, Calvin A., Thonhauser, T., Cooper, Valentino R., Lee, Kyuho, Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, Lundqvist, Bengt I., Schröder, Elsebeth, and Hyldgaard, Per. Wed . "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_22253008,
title = {van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions},
author = {Berland, Kristian and Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 and Arter, Calvin A. and Thonhauser, T. and Cooper, Valentino R. and Lee, Kyuho and Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720 and Lundqvist, Bengt I. and Schröder, Elsebeth and Hyldgaard, Per},
abstractNote = {The theoretical description of sparse matter attracts much interest, in particular for those ground-state properties that can be described by density functional theory. One proposed approach, the van der Waals density functional (vdW-DF) method, rests on strong physical foundations and offers simple yet accurate and robust functionals. A very recent functional within this method called vdW-DF-cx [K. Berland and P. Hyldgaard, Phys. Rev. B 89, 035412 (2014)] stands out in its attempt to use an exchange energy derived from the same plasmon-based theory from which the nonlocal correlation energy was derived. Encouraged by its good performance for solids, layered materials, and aromatic molecules, we apply it to several systems that are characterized by competing interactions. These include the ferroelectric response in PbTiO{sub 3}, the adsorption of small molecules within metal-organic frameworks, the graphite/diamond phase transition, and the adsorption of an aromatic-molecule on the Ag(111) surface. Our results indicate that vdW-DF-cx is overall well suited to tackle these challenging systems. In addition to being a competitive density functional for sparse matter, the vdW-DF-cx construction presents a more robust general-purpose functional that could be applied to a range of materials problems with a variety of competing interactions.},
doi = {10.1063/1.4871731},
url = {https://www.osti.gov/biblio/22253008}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 18,
volume = 140,
place = {United States},
year = {2014},
month = {5}
}