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Title: Perspective: How good is DFT for water?

Abstract

Kohn-Sham density functional theory (DFT) has become established as an indispensable tool for investigating aqueous systems of all kinds, including those important in chemistry, surface science, biology, and the earth sciences. Nevertheless, many widely used approximations for the exchange-correlation (XC) functional describe the properties of pure water systems with an accuracy that is not fully satisfactory. The explicit inclusion of dispersion interactions generally improves the description, but there remain large disagreements between the predictions of different dispersion-inclusive methods. We present here a review of DFT work on water clusters, ice structures, and liquid water, with the aim of elucidating how the strengths and weaknesses of different XC approximations manifest themselves across this variety of water systems. Our review highlights the crucial role of dispersion in describing the delicate balance between compact and extended structures of many different water systems, including the liquid. By referring to a wide range of published work, we argue that the correct description of exchange-overlap interactions is also extremely important, so that the choice of semi-local or hybrid functional employed in dispersion-inclusive methods is crucial. The origins and consequences of beyond-2-body errors of approximate XC functionals are noted, and we also discuss the substantial differences betweenmore » different representations of dispersion. We propose a simple numerical scoring system that rates the performance of different XC functionals in describing water systems, and we suggest possible future developments.« less

Authors:
 [1]; ORCiD logo [2];  [1]
  1. London Centre for Nanotechnology (United Kingdom); Thomas Young Centre, Univ. College London, London (United Kingdom). Dept. of Physics and Astronomy
  2. London Centre for Nanotechnology (United Kingdom); Thomas Young Centre, Univ. College London, London (United Kingdom). Dept. of Physics and Astronomy and Dept. of Earth Sciences
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1565470
Alternate Identifier(s):
OSTI ID: 1421160
Grant/Contract Number:  
AC05-00OR22725; AC05- 00OR22725
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 13; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry; Physics

Citation Formats

Gillan, Michael J., Alfè, Dario, and Michaelides, Angelos. Perspective: How good is DFT for water?. United States: N. p., 2016. Web. doi:10.1063/1.4944633.
Gillan, Michael J., Alfè, Dario, & Michaelides, Angelos. Perspective: How good is DFT for water?. United States. https://doi.org/10.1063/1.4944633
Gillan, Michael J., Alfè, Dario, and Michaelides, Angelos. Fri . "Perspective: How good is DFT for water?". United States. https://doi.org/10.1063/1.4944633. https://www.osti.gov/servlets/purl/1565470.
@article{osti_1565470,
title = {Perspective: How good is DFT for water?},
author = {Gillan, Michael J. and Alfè, Dario and Michaelides, Angelos},
abstractNote = {Kohn-Sham density functional theory (DFT) has become established as an indispensable tool for investigating aqueous systems of all kinds, including those important in chemistry, surface science, biology, and the earth sciences. Nevertheless, many widely used approximations for the exchange-correlation (XC) functional describe the properties of pure water systems with an accuracy that is not fully satisfactory. The explicit inclusion of dispersion interactions generally improves the description, but there remain large disagreements between the predictions of different dispersion-inclusive methods. We present here a review of DFT work on water clusters, ice structures, and liquid water, with the aim of elucidating how the strengths and weaknesses of different XC approximations manifest themselves across this variety of water systems. Our review highlights the crucial role of dispersion in describing the delicate balance between compact and extended structures of many different water systems, including the liquid. By referring to a wide range of published work, we argue that the correct description of exchange-overlap interactions is also extremely important, so that the choice of semi-local or hybrid functional employed in dispersion-inclusive methods is crucial. The origins and consequences of beyond-2-body errors of approximate XC functionals are noted, and we also discuss the substantial differences between different representations of dispersion. We propose a simple numerical scoring system that rates the performance of different XC functionals in describing water systems, and we suggest possible future developments.},
doi = {10.1063/1.4944633},
url = {https://www.osti.gov/biblio/1565470}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 13,
volume = 144,
place = {United States},
year = {2016},
month = {4}
}

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