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Title: Blind test of density-functional-based methods on intermolecular interaction energies

In the past decade, a number of approaches have been developed to fix the failure of (semi)local density-functional theory (DFT) in describing intermolecular interactions. In this work, the performance of several such approaches with respect to highly accurate benchmarks is compared on a set of separation-dependent interaction energies for ten dimers. Since the benchmarks were unknown before the DFT-based results were collected, this comparison constitutes a blind test of these methods.
Authors:
 [1] ; ORCiD logo [2] ;  [3] ;  [4] ;  [5] ;  [6] ;  [7] ;  [7] ;  [8] ;  [9] ; ORCiD logo [10] ;  [10] ;  [10] ; ORCiD logo [11] ;  [12] ; ORCiD logo [13] ;  [14]
  1. Army Research Lab., Adelphi, MD (United States)
  2. Univ. of Lorraine, CNRS, UMR, Vandoeuvre-lès-Nancy (France). Crystallography, Magnetic Resonance and Modeling Lab. (CRM2)
  3. Univ. of Chicago, IL (United States). Inst. for Molecular Engineering
  4. Univ. of California, Davis, CA (United States). Dept. of Chemistry
  5. Univ. of California, Davis, CA (United States). Dept. of Computer Science
  6. RIKEN Advanced Inst. for Computational Science (AICS), Kobe (Japan). Computational Chemistry Unit
  7. RIKEN Advanced Inst. for Computational Science (AICS), Kobe (Japan). Computational Chemistry Unit
  8. Free Univ. Brussels (VUB) (Belgium). General Chemistry; Univ. of Basel (Switzerland). Inst. of Physical Chemistry, National Center for Computational Design and Discovery of Novel Materials (MARVEL) and Dept. of Chemistry
  9. Univ. of Silesia, Katowice (Poland). Inst. of Chemistry
  10. Rice Univ., Houston, TX (United States). Dept. of Chemistry
  11. Sorbonne Univ., CNRS, Paris (France). Lab. of Theoretical Chemistry
  12. Univ. of Minnesota, Minneapolis, MN (United States). Dept. of Chemistry; Florida Inst. of Technology, Melbourne, FL (United States). Dept. of Chemistry
  13. Univ. of Minnesota, Minneapolis, MN (United States). Dept. of Chemistry
  14. Univ. of Delaware, Newark, DE (United States). Dept. of Physics and Astronomy
Publication Date:
Grant/Contract Number:
FG02-06ER46262; CHE-1152899; 2015/17/B/ST4/03727; FG02-09ER16053; C-0036; SC0008938
Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 12; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Research Org:
Univ. of California, Davis, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division; US Army Research Office (ARO); National Science Foundation (NSF); National Science Centre (Poland); Welch Foundation
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; 97 MATHEMATICS AND COMPUTING; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; intermolecular forces; polymers; electric dipole moments; basis sets; energy use; correlation functions; exchange correlation functionals; local density approximations; electrostatics
OSTI Identifier:
1467865
Alternate Identifier(s):
OSTI ID: 1326245

Taylor, DeCarlos E., Ángyán, János G., Galli, Giulia, Zhang, Cui, Gygi, Francois, Hirao, Kimihiko, Song, Jong Won, Rahul, Kar, Anatole von Lilienfeld, O., Podeszwa, Rafał, Bulik, Ireneusz W., Henderson, Thomas M., Scuseria, Gustavo E., Toulouse, Julien, Peverati, Roberto, Truhlar, Donald G., and Szalewicz, Krzysztof. Blind test of density-functional-based methods on intermolecular interaction energies. United States: N. p., Web. doi:10.1063/1.4961095.
Taylor, DeCarlos E., Ángyán, János G., Galli, Giulia, Zhang, Cui, Gygi, Francois, Hirao, Kimihiko, Song, Jong Won, Rahul, Kar, Anatole von Lilienfeld, O., Podeszwa, Rafał, Bulik, Ireneusz W., Henderson, Thomas M., Scuseria, Gustavo E., Toulouse, Julien, Peverati, Roberto, Truhlar, Donald G., & Szalewicz, Krzysztof. Blind test of density-functional-based methods on intermolecular interaction energies. United States. doi:10.1063/1.4961095.
Taylor, DeCarlos E., Ángyán, János G., Galli, Giulia, Zhang, Cui, Gygi, Francois, Hirao, Kimihiko, Song, Jong Won, Rahul, Kar, Anatole von Lilienfeld, O., Podeszwa, Rafał, Bulik, Ireneusz W., Henderson, Thomas M., Scuseria, Gustavo E., Toulouse, Julien, Peverati, Roberto, Truhlar, Donald G., and Szalewicz, Krzysztof. 2016. "Blind test of density-functional-based methods on intermolecular interaction energies". United States. doi:10.1063/1.4961095. https://www.osti.gov/servlets/purl/1467865.
@article{osti_1467865,
title = {Blind test of density-functional-based methods on intermolecular interaction energies},
author = {Taylor, DeCarlos E. and Ángyán, János G. and Galli, Giulia and Zhang, Cui and Gygi, Francois and Hirao, Kimihiko and Song, Jong Won and Rahul, Kar and Anatole von Lilienfeld, O. and Podeszwa, Rafał and Bulik, Ireneusz W. and Henderson, Thomas M. and Scuseria, Gustavo E. and Toulouse, Julien and Peverati, Roberto and Truhlar, Donald G. and Szalewicz, Krzysztof},
abstractNote = {In the past decade, a number of approaches have been developed to fix the failure of (semi)local density-functional theory (DFT) in describing intermolecular interactions. In this work, the performance of several such approaches with respect to highly accurate benchmarks is compared on a set of separation-dependent interaction energies for ten dimers. Since the benchmarks were unknown before the DFT-based results were collected, this comparison constitutes a blind test of these methods.},
doi = {10.1063/1.4961095},
journal = {Journal of Chemical Physics},
number = 12,
volume = 145,
place = {United States},
year = {2016},
month = {9}
}

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