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?

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 »« less

Authors:

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

Publication Date:: Fri Apr 01 00:00:00 EDT 2016

Research Org.:: Oak Ridge National Laboratory (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:: 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.

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                    Gillan, Michael J., Alfè, Dario, & Michaelides, Angelos. Perspective: How good is DFT for water?.  United States.  https://doi.org/10.1063/1.4944633

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                    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.

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@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},

  journal      = {Journal of Chemical Physics},

  number       = 13,

  volume       = 144,

  place        = {United States},

  year         = {Fri Apr 01 00:00:00 EDT 2016},

  month        = {Fri Apr 01 00:00:00 EDT 2016}

}

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Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs journal, January 2006

Entropy of Liquid Water from Ab Initio Molecular Dynamics journal, December 2011

Chemical accuracy for the van der Waals density functional journal, December 2009

A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions journal, August 1933

The Molecular Origin of the “Continuous” Infrared Absorption in Aqueous Solutions of Acids: A Computational Approach journal, February 2006

Hydrogen Bonding in Water Clusters and Their Ionized Counterparts journal, December 2010

Improved Density Functionals for Water journal, August 2005

Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water journal, February 2013

Car–Parrinello molecular dynamics simulation of the calcium ion in liquid water journal, February 2003

Can Water Polarizability Be Ignored in Hydrogen Bond Kinetics? journal, February 2002

Density‐functional thermochemistry. III. The role of exact exchange journal, April 1993

Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems journal, February 2014

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density text, January 1988

Free energy calculations for a flexible water model journal, January 2011

Acidity of the Aqueous Rutile TiO 2 (110) Surface from Density Functional Theory Based Molecular Dynamics journal, February 2010

Theoretical study of the (H2O)6 cluster journal, October 1993

Dispersion corrected RPBE studies of liquid water journal, August 2014

Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations journal, September 2006

Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions journal, May 2006

Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton journal, April 2010

Spectral Signatures and Molecular Origin of Acid Dissociation Intermediates journal, May 2008

Higher-accuracy van der Waals density functional journal, August 2010

Mixed Dissociative and Molecular Adsorption of Water on the Rutile (110) Surface journal, January 1998

Improved Density Functionals for Water. journal, November 2005

Molecular Dynamics Study of Liquid Water journal, October 1971

Water Dissociation at the GaN(101̅0) Surface: Structure, Dynamics and Surface Acidity journal, June 2012

Cooperativity and hydrogen bonding network in water clusters journal, August 2000

Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations journal, July 2010

First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals journal, March 2011

The water-benzene interaction: Insight from electronic structure theories journal, April 2009

Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms journal, October 1985

Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods journal, June 2015

A density‐functional study of the intermolecular interactions of benzene journal, November 1996

Continuum variational and diffusion quantum Monte Carlo calculations journal, December 2009

Structure of water; A Monte Carlo calculation journal, March 1969

An analysis of the hydrogen bond in ice journal, December 1990

Generalized Gradient Approximation Made Simple journal, October 1996

Examination of the hydrogen-bonding networks in small water clusters (n = 2–5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis
journal, January 2012

Importance of van der Waals Interactions in Liquid Water
journal, January 2009

Room temperature compressibility and diffusivity of liquid water from first principles.
journalarticle, January 2013

Gaussian Approximation Potentials: the accuracy of quantum mechanics, without the electrons
text, January 2009

Molecular multipole moments of water molecules in ice Ih
journal, September 1998

Electron distribution in water
journal, June 2000

Lattice match in density functional calculations: ice Ih vs. β-AgI
journal, January 2008

Accurate description of van der Waals complexes by density functional theory including empirical corrections
journal, January 2004

Many-Body Effects in Intermolecular Forces
journal, November 1994

Nanoconfinement effects on hydrated excess protons in layered materials
journal, August 2013

Structure of Ice-VII and Ice-VIII: A Quantum Mechanical Study ^†
journal, December 2004

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions
journal, November 2008

Definition of the hydrogen bond (IUPAC Recommendations 2011)
journal, July 2011

Gaussian density functional calculations on hydrogen-bonded systems
journal, May 1992

The Water Trimer
journal, July 2003

The He–OCS van der Waals potential from model calculations: Bound states, stable structures, and vibrational couplings
journal, August 2000

AM05 Density Functional Applied to the Water Molecule, Dimer, and Bulk Liquid
journal, March 2009

Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries
journal, October 2011

Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals
journal, August 2011

Car–Parrinello molecular dynamics simulation of liquid water: New results
journal, June 2002

Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics
journal, February 2007

A general purpose model for the condensed phases of water: TIP4P/2005
journal, December 2005

Structure of ice crystallized from supercooled water
journal, January 2012

Local structure analysis in ab initio liquid water
journal, July 2015

Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals
journal, December 2015

Theoretical study of the n-body interaction energies of the ring, cage and prism forms of (H2O)6
journal, July 1998

Water Clusters
journal, February 1996

Structure of liquid water under high pressure up to 17 GPa
journal, January 2010

Natural Energy Decomposition Analysis: Extension to Density Functional Methods and Analysis of Cooperative Effects in Water Clusters
journal, December 2005

Assessment of the performance of common density functional methods for describing the interaction energies of (H2O)6 clusters
journal, April 2010

Molecular dynamics study of water clusters, liquid, and liquid–vapor interface of water with many-body potentials
journal, May 1997

Water Revisited
journal, July 1980

The complex kinetics of the ice VI to ice XV hydrogen ordering phase transition
journal, September 2015

The surface energy of a bounded electron gas
journal, August 1974

Quantum dissipation driven by electron transfer within a single molecule investigated with atomic force microscopy
journal, March 2020

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions
text, January 2009

Structures of small water clusters using gradient-corrected density functional theory
journal, May 1993

Understanding the Surface Potential of Water
journal, April 2011

Proton ordering energetics in ice phases
journal, July 2006

Hydrogen-bond kinetics in liquid water
journal, January 1996

Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
journal, January 2006

Entropy of Liquid Water from Ab Initio Molecular Dynamics
journal, December 2011

Chemical accuracy for the van der Waals density functional
journal, December 2009

A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions
journal, August 1933

The Molecular Origin of the “Continuous” Infrared Absorption in Aqueous Solutions of Acids: A Computational Approach
journal, February 2006

Hydrogen Bonding in Water Clusters and Their Ionized Counterparts
journal, December 2010

Improved Density Functionals for Water
journal, August 2005

Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water
journal, February 2013

Car–Parrinello molecular dynamics simulation of the calcium ion in liquid water
journal, February 2003

Can Water Polarizability Be Ignored in Hydrogen Bond Kinetics?
journal, February 2002

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems
journal, February 2014

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
text, January 1988

Free energy calculations for a flexible water model
journal, January 2011

Acidity of the Aqueous Rutile TiO ₂ (110) Surface from Density Functional Theory Based Molecular Dynamics
journal, February 2010

Theoretical study of the (H2O)6 cluster
journal, October 1993

Dispersion corrected RPBE studies of liquid water
journal, August 2014

Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations
journal, September 2006

Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions
journal, May 2006

Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton
journal, April 2010

Spectral Signatures and Molecular Origin of Acid Dissociation Intermediates
journal, May 2008

Higher-accuracy van der Waals density functional
journal, August 2010

Mixed Dissociative and Molecular Adsorption of Water on the Rutile (110) Surface
journal, January 1998

Improved Density Functionals for Water.
journal, November 2005

Molecular Dynamics Study of Liquid Water
journal, October 1971

Water Dissociation at the GaN(101̅0) Surface: Structure, Dynamics and Surface Acidity
journal, June 2012

Cooperativity and hydrogen bonding network in water clusters
journal, August 2000

Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations
journal, July 2010

First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals
journal, March 2011

The water-benzene interaction: Insight from electronic structure theories
journal, April 2009

Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms
journal, October 1985

Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods
journal, June 2015

A density‐functional study of the intermolecular interactions of benzene
journal, November 1996

Continuum variational and diffusion quantum Monte Carlo calculations
journal, December 2009

Structure of water; A Monte Carlo calculation
journal, March 1969

An analysis of the hydrogen bond in ice
journal, December 1990

Generalized Gradient Approximation Made Simple
journal, October 1996

Molecular Dynamics Simulation of Liquid Water: Hybrid Density Functionals ^†
journal, March 2006

Structural, electronic, and bonding properties of liquid water from first principles
journal, August 1999

A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution
journal, July 2005