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:: 2016-04-01

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:: 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         = {2016},

  month        = {4}

}

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Structure and Properties of Ice journal, April 1952

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

Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics journal, March 2009

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

Density Functionals for Noncovalent Interaction Energies of Biological Importance journal, December 2006

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

Chemical bonding in water clusters journal, January 1995

Many-body exchange-overlap interactions in rare gases and water journal, December 2014

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

Surface energy and surface proton order of the ice Ih basal and prism surfaces journal, February 2010

Augmented Gaussian basis sets of triple and quadruple zeta valence quality for the atoms H and from Li to Ar: Applications in HF, MP2, and DFT calculations of molecular dipole moment and dipole (hyper)polarizability journal, May 2007

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

Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like journal, December 2011

Understanding the Surface Potential of Water journal, April 2011

Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections
journal, July 2012

Quantum Monte Carlo Benchmark of Exchange-Correlation Functionals for Bulk Water
journal, May 2014

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

Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters
journal, March 2009

Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids
journal, June 2010

Anharmonic Nuclear Motion and the Relative Stability of Hexagonal and Cubic ice
journal, June 2015

The lattice energy of ice and the second virial coefficient of water vapour
journal, January 1951

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

Compton scattering and the character of the hydrogen bond in ice Ih
journal, July 2001

Ab Initio Molecular Dynamics Simulation of the Solvation and Transport of H3O+ and OH- Ions in Water
journal, April 1995

Ab initio studies of cyclic water clusters (H ₂ O) _n , n =1–6. II. Analysis of many‐body interactions
journal, May 1994

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

Electron distribution in water
journal, June 2000

Aqueous solutions: state of the art in ab initio molecular dynamics
journal, March 2014

Hexamers and witchamers: Which hex do you choose?
journal, October 2013

Phase diagrams and isotopic effects of normal and deuterated water studied via x-ray diffraction up to 4.5 GPa and 500 K
journal, November 2009

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

Computational determination of equilibrium geometry and dissociation energy of the water dimer
journal, January 2000

Comment on “Generalized Gradient Approximation Made Simple”
journal, January 1998

Many-Body Effects in Intermolecular Forces
journal, November 1994

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

Molecular electric properties: an assessment of recently developed functionals
journal, January 1999

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

Is the Hydrogen Bond in Water Dimer and Ice Covalent?
journal, February 2000

Density functional calculations of molecular bond energies
journal, April 1986

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

Infrared Spectroscopy of Size-Selected Water and Methanol Clusters
journal, November 2000

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

Joint structure refinement of x-ray and neutron diffraction data on disordered materials: application to liquid water
journal, July 2007

Covalency of the Hydrogen Bond in Ice: A Direct X-Ray Measurement
journal, January 1999

The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
journal, August 2014

Extent and relevance of stacking disorder in "ice Ic"
journal, December 2012

Simulating water with rigid non-polarizable models: a general perspective
journal, January 2011

The Water Trimer
journal, July 2003

Ferroelectricity in Water Ice
journal, November 1998

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

Liquid Water from First Principles: Investigation of Different Sampling Approaches
journal, August 2004

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures
journal, October 2013

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

Partially deuterated water dimers: Microwave spectra and structure
journal, May 1980

CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures
journal, April 2009

Probing the structural and dynamical properties of liquid water with models including non-local electron correlation
journal, August 2015

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

Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, August 1993

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

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008

Role of exchange in density-functional theory for weakly interacting systems: Quantum Monte Carlo analysis of electron density and interaction energy
journal, September 2009

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

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992

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

Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach
journal, August 2013

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

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
journal, April 2010

Structure and Properties of Ice
journal, April 1952

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

Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics
journal, March 2009

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

Density Functionals for Noncovalent Interaction Energies of Biological Importance
journal, December 2006

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

Chemical bonding in water clusters
journal, January 1995

Many-body exchange-overlap interactions in rare gases and water
journal, December 2014

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

Surface energy and surface proton order of the ice Ih basal and prism surfaces
journal, February 2010

Augmented Gaussian basis sets of triple and quadruple zeta valence quality for the atoms H and from Li to Ar: Applications in HF, MP2, and DFT calculations of molecular dipole moment and dipole (hyper)polarizability
journal, May 2007

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

Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like
journal, December 2011

Understanding the Surface Potential of Water
journal, April 2011

Proton ordering energetics in ice phases
journal, July 2006

Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory
journal, October 2004

Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
journal, May 1976