Perspective: How good is DFT for water?

Gillan, Michael J.; Alfè, Dario; Michaelides, Angelos

doi:10.1063/1.4944633

Title: Perspective: How good is DFT for water?

Journal Article · Fri Apr 01 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4944633· OSTI ID:1565470

Gillan, Michael J. ^[1];

^[2]; Michaelides, Angelos ^[1]

London Centre for Nanotechnology (United Kingdom); Thomas Young Centre, Univ. College London, London (United Kingdom). Dept. of Physics and Astronomy
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

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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725; AC05- 00OR22725

OSTI ID:: 1565470

Alternate ID(s):: OSTI ID: 1421160

Journal Information:: Journal of Chemical Physics, Vol. 144, Issue 13; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 485 works

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Delocalization and stretch-bend mixing of the HOH bend in liquid water Carpenter, William B.; Fournier, Joseph A.; Biswas, Rajib The Journal of Chemical Physics, Vol. 147, Issue 8 https://doi.org/10.1063/1.4987153	journal	August 2017
Mass density fluctuations in quantum and classical descriptions of liquid water Galib, Mirza; Duignan, Timothy T.; Misteli, Yannick The Journal of Chemical Physics, Vol. 146, Issue 24 https://doi.org/10.1063/1.4986284	journal	June 2017
Nature of Lone-Pair–Surface Bonds and Their Scaling Relations Kakekhani, Arvin; Roling, Luke T.; Kulkarni, Ambarish Inorganic Chemistry, Vol. 57, Issue 12 https://doi.org/10.1021/acs.inorgchem.8b00902	journal	June 2018
Water agglomerates on Fe 3 O 4 (001) Meier, Matthias; Hulva, Jan; Jakub, Zdeněk Proceedings of the National Academy of Sciences, Vol. 115, Issue 25 https://doi.org/10.1073/pnas.1801661115	journal	June 2018
Water confined between graphene layers: the case for a square ice Walet, Niels R. arXiv https://doi.org/10.48550/arxiv.1702.00963	preprint	January 2017
Measuring surface charge: why experimental characterization and molecular modeling should be coupled Hartkamp, Remco; Biance, Anne-Laure; Fu, Li arXiv https://doi.org/10.48550/arxiv.1808.08799	text	January 2018
Mass density fluctuations in quantum and classical descriptions of liquid water Galib, Mirza; Duignan, Timothy T.; Misteli, Yannick American Institute of Physics https://doi.org/10.5167/uzh-141439	text	January 2017
Exploring water radiolysis in proton cancer therapy: Time-dependent, non-adiabatic simulations of H+ + (H2O)1-6 Privett, Austin J.; Teixeira, Erico S.; Stopera, Christopher PLOS ONE, Vol. 12, Issue 4 https://doi.org/10.1371/journal.pone.0174456	journal	April 2017
Modelling heterogeneous interfaces for solar water splitting Pham, Tuan Anh; Ping, Yuan; Galli, Giulia Nature Materials, Vol. 16, Issue 4 https://doi.org/10.1038/nmat4803	journal	January 2017
Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments Sakti, Aditya W.; Nishimura, Yoshifumi; Nakai, Hiromi WIREs Computational Molecular Science, Vol. 10, Issue 1 https://doi.org/10.1002/wcms.1419	journal	May 2019
Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory Wilhelm, Jan; VandeVondele, Joost; Rybkin, Vladimir V. Wiley-VCH Verlag https://doi.org/10.5167/uzh-176982	text	January 2019
Interaction between water and carbon nanostructures: How good are current density functional approximations? Brandenburg, Jan Gerit; Zen, Andrea; Alfè, Dario arXiv https://doi.org/10.48550/arxiv.1907.09525	preprint	January 2019
The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles Sakong, Sung; Forster-Tonigold, Katrin; Groß, Axel The Journal of Chemical Physics, Vol. 144, Issue 19 https://doi.org/10.1063/1.4948638	journal	May 2016
Detailed crystallographic analysis of the ice VI to ice XV hydrogen ordering phase transition Salzmann, Christoph G.; Slater, Ben; Radaelli, Paolo G. The Journal of Chemical Physics, Vol. 145, Issue 20 https://doi.org/10.1063/1.4967167	journal	November 2016
Absolute proton hydration free energy, surface potential of water, and redox potential of the hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and potassium hydration Hofer, Thomas S.; Hünenberger, Philippe H. The Journal of Chemical Physics, Vol. 148, Issue 22 https://doi.org/10.1063/1.5000799	journal	June 2018
Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions Cisneros, Gerardo Andrés; Wikfeldt, Kjartan Thor; Ojamäe, Lars Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.5b00644	journal	May 2016
Sampling Potential Energy Surfaces in the Condensed Phase with Many‐Body Electronic Structure Methods Rybkin, Vladimir V. Wiley-VCH Verlag https://doi.org/10.5167/uzh-183017	text	January 2020
How strongly do hydrogen and water molecules stick to carbon nanomaterials? Al-Hamdani, Yasmine S.; Alfè, Dario; Michaelides, Angelos The Journal of Chemical Physics, Vol. 146, Issue 9 https://doi.org/10.1063/1.4977180	journal	March 2017
Vibrational spectroscopy of hydroxylated α-Al ₂ O ₃ (0001) surfaces with and without water: An ab initio molecular dynamics study Melani, Giacomo; Nagata, Yuki; Wirth, Jonas The Journal of Chemical Physics, Vol. 149, Issue 1 https://doi.org/10.1063/1.5023347	journal	July 2018
Modelling pH and potential in dynamic structures of the water/Pt(111) interface on the atomic scale Hansen, Martin Hangaard; Nilsson, Anders; Rossmeisl, Jan Physical Chemistry Chemical Physics, Vol. 19, Issue 34 https://doi.org/10.1039/c7cp03576d	journal	January 2017
Ab initio simulations of liquid electrolytes for energy conversion and storage Pham, Tuan Anh International Journal of Quantum Chemistry, Vol. 119, Issue 1 https://doi.org/10.1002/qua.25795	journal	October 2018
The Binding Mode of the Sonic Hedgehog Inhibitor Robotnikinin, a Combined Docking and QM/MM MD Study Hitzenberger, Manuel; Schuster, Daniela; Hofer, Thomas S. Frontiers in Chemistry, Vol. 5 https://doi.org/10.3389/fchem.2017.00076	journal	October 2017
Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab initio water at near-zero added cost Elton, Daniel C.; Fritz, Michelle; Fernández-Serra, Marivi Physical Chemistry Chemical Physics, Vol. 21, Issue 1 https://doi.org/10.1039/c8cp06077k	journal	January 2019
Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface Ohto, Tatsuhiko; Dodia, Mayank; Xu, Jianhang The Journal of Physical Chemistry Letters, Vol. 10, Issue 17 https://doi.org/10.1021/acs.jpclett.9b01983	journal	August 2019
A Minimal Experimental Bias on the Hydrogen Bond Greatly Improves Ab Initio Molecular Dynamics Simulations of Water Calio, Paul B.; Hocky, Glen M.; Voth, Gregory A. arXiv https://doi.org/10.48550/arxiv.2006.01929	preprint	January 2020
Importance of van der Waals effects on the hydration of metal ions from the Hofmeister series Zhou, Liying; Xu, Jianhang; Xu, Limei The Journal of Chemical Physics, Vol. 150, Issue 12 https://doi.org/10.1063/1.5086939	journal	March 2019
Hydration of a 2D Supramolecular Assembly: Bitartrate on Cu(110) Lin, Chenfang; Darling, George R.; Forster, Matthew Journal of the American Chemical Society, Vol. 142, Issue 32 https://doi.org/10.1021/jacs.0c04747	journal	July 2020
Pressure dependence of structural properties of ice VII: An ab initio molecular-dynamics study Futera, Zdenek; English, Niall J. The Journal of Chemical Physics, Vol. 148, Issue 20 https://doi.org/10.1063/1.5022175	journal	May 2018
Stability-Ranking of Crystalline Ice Polymorphs Using Density-Functional Theory Samanta, Pralok K.; Burnham, Christian J.; English, Niall J. Crystals, Vol. 10, Issue 1 https://doi.org/10.3390/cryst10010040	journal	January 2020
Sensing and characterization of bisphenol “AF” with mid-infrared spectroscopy and searching the commonality among bisphenol “A,” “S,” and “AF” Ullah, Ramzan; Wang, Xiangzhao Journal of the Optical Society of America B, Vol. 35, Issue 12 https://doi.org/10.1364/josab.35.0000c8	journal	January 2018
Reversible Hydration of α-Dicarbonyl Compounds from Ab Initio Metadynamics Simulations: Comparison between Pyruvic and Glyoxylic Acids in Aqueous Solutions Pollet, Rodolphe; Chin, Wutharath The Journal of Physical Chemistry B, Vol. 125, Issue 11 https://doi.org/10.1021/acs.jpcb.0c09748	journal	March 2021
Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water Wiktor, Julia; Ambrosio, Francesco; Pasquarello, Alfredo The Journal of Chemical Physics, Vol. 147, Issue 21 https://doi.org/10.1063/1.5006146	journal	December 2017
Machine Learning Adaptive Basis Sets for Efficient Large Scale Density Functional Theory Simulation Schütt, Ole; VandeVondele, Joost Journal of Chemical Theory and Computation, Vol. 14, Issue 8 https://doi.org/10.1021/acs.jctc.8b00378	journal	June 2018
Ab initio theory and modeling of water Chen, Mohan; Ko, Hsin-Yu; Remsing, Richard C. Proceedings of the National Academy of Sciences, Vol. 114, Issue 41 https://doi.org/10.1073/pnas.1712499114	journal	September 2017
Designing an All-Carbon Membrane for Water Desalination Tománek, David; Kyrylchuk, Andrii Physical Review Applied, Vol. 12, Issue 2 https://doi.org/10.1103/physrevapplied.12.024054	journal	August 2019
Interaction between water and carbon nanostructures: How good are current density functional approximations? Brandenburg, Jan Gerit; Zen, Andrea; Alfè, Dario The Journal of Chemical Physics, Vol. 151, Issue 16 https://doi.org/10.1063/1.5121370	journal	October 2019
DFT Performance in the IQA Energy Partition of Small Water Clusters Jimenez-Gravalos, Fernando; Casals-sainz, Jose Luis; Francisco, Evelio Theoretical and Computational Chemistry https://doi.org/10.26434/chemrxiv.9461432.v1	journal	August 2019
Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies Tsimpanogiannis, Ioannis N.; Moultos, Othonas A.; Franco, Luís F. M. Molecular Simulation, Vol. 45, Issue 4-5 https://doi.org/10.1080/08927022.2018.1511903	journal	August 2018
Surface premelting of water ice Slater, Ben; Michaelides, Angelos Nature Reviews Chemistry, Vol. 3, Issue 3 https://doi.org/10.1038/s41570-019-0080-8	journal	February 2019
Melting the ice one layer at a time Michaelides, Angelos; Slater, Ben Proceedings of the National Academy of Sciences, Vol. 114, Issue 2 https://doi.org/10.1073/pnas.1619259114	journal	January 2017
Evaluation of Gas-to-Liquid ¹⁷O Chemical Shift of Water: A Test Case for Molecular and Periodic Approaches Cuny, Jérôme; Jolibois, Franck; Gerber, Iann C. Journal of Chemical Theory and Computation, Vol. 14, Issue 8 https://doi.org/10.1021/acs.jctc.8b00243	journal	July 2018
Why does hydronium diffuse faster than hydroxide in liquid water? Chen, Mohan; Zheng, Lixin; Santra, Biswajit arXiv https://doi.org/10.48550/arxiv.1801.07841	text	January 2018
Clathrate ice sL: a new crystalline phase of ice with ultralow density predicted by first-principles phase diagram computations Liu, Yuan; Ojamäe, Lars Physical Chemistry Chemical Physics, Vol. 20, Issue 12 https://doi.org/10.1039/c8cp00699g	journal	January 2018
Curved TiO ₂ Nanoparticles in Water: Short (Chemical) and Long (Physical) Range Interfacial Effects Fazio, Gianluca; Selli, Daniele; Ferraro, Lorenzo ACS Applied Materials & Interfaces, Vol. 10, Issue 35 https://doi.org/10.1021/acsami.8b08172	journal	June 2018
Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory Wilhelm, Jan; VandeVondele, Joost; Rybkin, Vladimir V. Angewandte Chemie, Vol. 131, Issue 12 https://doi.org/10.1002/ange.201814053	journal	February 2019
Communication: Influence of external static and alternating electric fields on water from long-time non-equilibrium ab initio molecular dynamics Futera, Zdenek; English, Niall J. The Journal of Chemical Physics, Vol. 147, Issue 3 https://doi.org/10.1063/1.4994694	journal	July 2017
Structure and Dynamics of Water at the Water–Air Interface Using First-Principles Molecular Dynamics Simulations. II. NonLocal vs Empirical van der Waals Corrections Dodia, Mayank; Ohto, Tatsuhiko; Imoto, Sho Journal of Chemical Theory and Computation, Vol. 15, Issue 6 https://doi.org/10.1021/acs.jctc.9b00253	journal	April 2019
The Excess Proton at the Air-Water Interface: The Role of Instantaneous Liquid Interfaces Giberti, Federico; Hassanali, Ali A. arXiv https://doi.org/10.48550/arxiv.1703.09395	text	January 2017
The role of nuclear quantum effects in the relative stability of hexagonal and cubic ice Buxton, Samuel J.; Quigley, David; Habershon, Scott The Journal of Chemical Physics, Vol. 151, Issue 14 https://doi.org/10.1063/1.5123992	journal	October 2019
DFT performance in the IQA energy partition of small water clusters Jiménez-Grávalos, Fernando; Casals-Sainz, José Luis; Francisco, Evelio Theoretical Chemistry Accounts, Vol. 139, Issue 1 https://doi.org/10.1007/s00214-019-2514-2	journal	November 2019
Accurate calculation of zero point energy from molecular dynamics simulations of liquids and their mixtures Tiwari, A.; Honingh, C.; Ensing, B. The Journal of Chemical Physics, Vol. 151, Issue 24 https://doi.org/10.1063/1.5131145	journal	December 2019

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