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Title: Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals

Abstract

We have used ab initio molecular dynamics (AIMD) to characterize water properties using two meta-generalized gradient approximation (meta-GGA) functionals, M06-L-D3 and B97M-rV, and compared their performance against a standard GGA corrected for dispersion, revPBE-D3, at ambient conditions (298 K, and 1 g cm–3 or 1 atm). Simulations of the equilibrium density, radial distribution functions, self-diffusivity, the infrared spectrum, liquid dipole moments, and characterizations of the hydrogen bond network show that all three functionals have overcome the problem of the early AIMD simulations that erroneously found ambient water to be highly structured, but they differ substantially among themselves in agreement with experiment on this range of water properties. We show directly using water cluster data up through the pentamer that revPBE-D3 benefits from a cancellation of its intrinsic functional error by running classical trajectories, whereas the meta-GGA functionals are demonstrably more accurate and would require the simulation of nuclear quantum effects to realize better agreement with all cluster and condensed phase properties.

Authors:
ORCiD logo [1]; ORCiD logo [2];  [2]; ORCiD logo [3]
+ Show Author Affiliations
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  2. Univ. of California, Berkeley, CA (United States)
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1379628
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Chemical Science
Additional Journal Information:
Journal Volume: 8; Journal Issue: 5; Journal ID: ISSN 2041-6520
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Ruiz Pestana, Luis, Mardirossian, Narbe, Head-Gordon, Martin, and Head-Gordon, Teresa. Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals. United States: N. p., 2017. Web. doi:10.1039/c6sc04711d.
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Ruiz Pestana, Luis, Mardirossian, Narbe, Head-Gordon, Martin, & Head-Gordon, Teresa. Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals. United States. https://doi.org/10.1039/c6sc04711d
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Ruiz Pestana, Luis, Mardirossian, Narbe, Head-Gordon, Martin, and Head-Gordon, Teresa. Mon . "Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals". United States. https://doi.org/10.1039/c6sc04711d. https://www.osti.gov/servlets/purl/1379628.
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@article{osti_1379628,
title = {Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals},
author = {Ruiz Pestana, Luis and Mardirossian, Narbe and Head-Gordon, Martin and Head-Gordon, Teresa},
abstractNote = {We have used ab initio molecular dynamics (AIMD) to characterize water properties using two meta-generalized gradient approximation (meta-GGA) functionals, M06-L-D3 and B97M-rV, and compared their performance against a standard GGA corrected for dispersion, revPBE-D3, at ambient conditions (298 K, and 1 g cm–3 or 1 atm). Simulations of the equilibrium density, radial distribution functions, self-diffusivity, the infrared spectrum, liquid dipole moments, and characterizations of the hydrogen bond network show that all three functionals have overcome the problem of the early AIMD simulations that erroneously found ambient water to be highly structured, but they differ substantially among themselves in agreement with experiment on this range of water properties. We show directly using water cluster data up through the pentamer that revPBE-D3 benefits from a cancellation of its intrinsic functional error by running classical trajectories, whereas the meta-GGA functionals are demonstrably more accurate and would require the simulation of nuclear quantum effects to realize better agreement with all cluster and condensed phase properties.},
doi = {10.1039/c6sc04711d},
journal = {Chemical Science},
number = 5,
volume = 8,
place = {United States},
year = {Mon Feb 27 00:00:00 EST 2017},
month = {Mon Feb 27 00:00:00 EST 2017}
}
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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Nonlocal van der Waals density functional made simple and efficient
journal, January 2013

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

  • Todorova, Teodora; Seitsonen, Ari P.; Hutter, Jürg
  • The Journal of Physical Chemistry B, Vol. 110, Issue 8
  • DOI: 10.1021/jp055127v

Libxc: A library of exchange and correlation functionals for density functional theory
journal, October 2012

  • Marques, Miguel A. L.; Oliveira, Micael J. T.; Burnus, Tobias
  • Computer Physics Communications, Vol. 183, Issue 10
  • DOI: 10.1016/j.cpc.2012.05.007

Ab Initio Molecular Dynamics with Discrete Variable Representation Basis Sets:  Techniques and Application to Liquid Water †
journal, April 2006

  • Lee, Hee-Seung; Tuckerman, Mark E.
  • The Journal of Physical Chemistry A, Vol. 110, Issue 16
  • DOI: 10.1021/jp0570770

Delocalization error of density-functional approximations: A distinct manifestation in hydrogen molecular chains
journal, December 2012

  • Zheng, Xiao; Liu, Min; Johnson, Erin R.
  • The Journal of Chemical Physics, Vol. 137, Issue 21
  • DOI: 10.1063/1.4768673

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

  • Lin, I-Chun; Seitsonen, Ari P.; Coutinho-Neto, Maurício D.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 4
  • DOI: 10.1021/jp806376e

Quantum diffusion in liquid water from ring polymer molecular dynamics
journal, October 2005

  • Miller, Thomas F.; Manolopoulos, David E.
  • The Journal of Chemical Physics, Vol. 123, Issue 15
  • DOI: 10.1063/1.2074967

Scaling behaviour for the water transport in nanoconfined geometries
journal, April 2014

  • Chiavazzo, Eliodoro; Fasano, Matteo; Asinari, Pietro
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms4565

Hydrogen bonding definitions and dynamics in liquid water
journal, May 2007

  • Kumar, R.; Schmidt, J. R.; Skinner, J. L.
  • The Journal of Chemical Physics, Vol. 126, Issue 20
  • DOI: 10.1063/1.2742385

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges
journal, April 2016

Water—The Most Anomalous Liquid
journal, April 2016

  • Pettersson, Lars Gunnar Moody; Henchman, Richard Humfry; Nilsson, Anders
  • Chemical Reviews, Vol. 116, Issue 13
  • DOI: 10.1021/acs.chemrev.6b00363

Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
journal, April 2005

  • VandeVondele, Joost; Krack, Matthias; Mohamed, Fawzi
  • Computer Physics Communications, Vol. 167, Issue 2
  • DOI: 10.1016/j.cpc.2004.12.014

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

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014

Unified Approach for Molecular Dynamics and Density-Functional Theory
journal, November 1985

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

  • Santra, Biswajit; Michaelides, Angelos; Fuchs, Martin
  • The Journal of Chemical Physics, Vol. 129, Issue 19
  • DOI: 10.1063/1.3012573

State of the Art in Counterpoise Theory
journal, November 1994

  • van Duijneveldt, Frans B.; van Duijneveldt-van de Rijdt, Jeanne G. C. M.; van Lenthe, Joop H.
  • Chemical Reviews, Vol. 94, Issue 7
  • DOI: 10.1021/cr00031a007

Insights into Current Limitations of Density Functional Theory
journal, August 2008

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

  • Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3382344

Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics—Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections
journal, March 2012

  • Lin, I-Chun; Seitsonen, Ari P.; Tavernelli, Ivano
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 10
  • DOI: 10.1021/ct3001848

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
journal, September 2007

  • VandeVondele, Joost; Hutter, Jürg
  • The Journal of Chemical Physics, Vol. 127, Issue 11
  • DOI: 10.1063/1.2770708

New accurate benchmark energies for large water clusters: DFT is better than expected
journal, January 2014

  • Anacker, Tony; Friedrich, Joachim
  • Journal of Computational Chemistry, Vol. 35, Issue 8
  • DOI: 10.1002/jcc.23539

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

  • DiStasio, Robert A.; Santra, Biswajit; Li, Zhaofeng
  • The Journal of Chemical Physics, Vol. 141, Issue 8
  • DOI: 10.1063/1.4893377

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

How van der Waals interactions determine the unique properties of water
journal, July 2016

  • Morawietz, Tobias; Singraber, Andreas; Dellago, Christoph
  • Proceedings of the National Academy of Sciences, Vol. 113, Issue 30
  • DOI: 10.1073/pnas.1602375113

Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics
journal, February 2015

  • Medders, Gregory R.; Paesani, Francesco
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 3
  • DOI: 10.1021/ct501131j

Observation of Water Confined in Nanometer Channels of Closed Carbon Nanotubes
journal, November 2004

  • Naguib, Nevin; Ye, Haihui; Gogotsi, Yury
  • Nano Letters, Vol. 4, Issue 11
  • DOI: 10.1021/nl0484907

Tetrahedral structure or chains for liquid water
journal, May 2006

  • Head-Gordon, T.; Johnson, M. E.
  • Proceedings of the National Academy of Sciences, Vol. 103, Issue 21
  • DOI: 10.1073/pnas.0510593103

Assessment of the Pairwise Additive Approximation and Evaluation of Many-Body Terms for Water Clusters
journal, June 2006

  • Dahlke, Erin E.; Truhlar, Donald G.
  • The Journal of Physical Chemistry B, Vol. 110, Issue 22
  • DOI: 10.1021/jp061039e

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

  • Kuo, I-Feng W.; Mundy, Christopher J.; McGrath, Matthew J.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 34
  • DOI: 10.1021/jp047788i

A Stochastic, Resonance-Free Multiple Time-Step Algorithm for Polarizable Models That Permits Very Large Time Steps
journal, April 2016

  • Margul, Daniel T.; Tuckerman, Mark E.
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 5
  • DOI: 10.1021/acs.jctc.6b00188

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

  • Schmidt, Jochen; VandeVondele, Joost; Kuo, I. -F. William
  • The Journal of Physical Chemistry B, Vol. 113, Issue 35
  • DOI: 10.1021/jp901990u

System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions
journal, October 2004

  • Yeh, In-Chul; Hummer, Gerhard
  • The Journal of Physical Chemistry B, Vol. 108, Issue 40
  • DOI: 10.1021/jp0477147

Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations
journal, September 2009

  • Santra, Biswajit; Michaelides, Angelos; Scheffler, Matthias
  • The Journal of Chemical Physics, Vol. 131, Issue 12
  • DOI: 10.1063/1.3236840

A quantum model for water: Equilibrium and dynamical properties
journal, February 1997

  • Lobaugh, J.; Voth, Gregory A.
  • The Journal of Chemical Physics, Vol. 106, Issue 6
  • DOI: 10.1063/1.473151

Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
journal, September 2003

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

  • Zhang, Cui; Wu, Jun; Galli, Giulia
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 10
  • DOI: 10.1021/ct200329e

Van der Waals Density Functional for General Geometries
journal, June 2004

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
journal, February 2015

  • Mardirossian, Narbe; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 142, Issue 7
  • DOI: 10.1063/1.4907719

Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew
journal, May 2004

  • Horn, Hans W.; Swope, William C.; Pitera, Jed W.
  • The Journal of Chemical Physics, Vol. 120, Issue 20
  • DOI: 10.1063/1.1683075

Ab initio molecular dynamics using hybrid density functionals
journal, June 2008

  • Guidon, Manuel; Schiffmann, Florian; Hutter, Jürg
  • The Journal of Chemical Physics, Vol. 128, Issue 21
  • DOI: 10.1063/1.2931945

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

  • Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
  • DOI: 10.1002/jcc.20495

Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q -range
journal, February 2013

  • Skinner, Lawrie B.; Huang, Congcong; Schlesinger, Daniel
  • The Journal of Chemical Physics, Vol. 138, Issue 7
  • DOI: 10.1063/1.4790861

Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces
journal, June 2010

  • Tkatchenko, Alexandre; Romaner, Lorenz; Hofmann, Oliver T.
  • MRS Bulletin, Vol. 35, Issue 6
  • DOI: 10.1557/mrs2010.581

Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics
journal, September 2014

  • Bankura, Arindam; Karmakar, Anwesa; Carnevale, Vincenzo
  • The Journal of Physical Chemistry C, Vol. 118, Issue 50
  • DOI: 10.1021/jp506120t

Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties
journal, July 2014

  • Medders, Gregory R.; Babin, Volodymyr; Paesani, Francesco
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 8
  • DOI: 10.1021/ct5004115

The missing term in effective pair potentials
journal, November 1987

  • Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P.
  • The Journal of Physical Chemistry, Vol. 91, Issue 24
  • DOI: 10.1021/j100308a038

Vapor–liquid equilibria of water from first principles: comparison of density functionals and basis sets
journal, November 2006

Building Force Fields: An Automatic, Systematic, and Reproducible Approach
journal, May 2014

  • Wang, Lee-Ping; Martinez, Todd J.; Pande, Vijay S.
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 11
  • DOI: 10.1021/jz500737m

Implementation and assessment of a simple nonlocal van der Waals density functional
journal, April 2010

  • Vydrov, Oleg A.; Van Voorhis, Troy
  • The Journal of Chemical Physics, Vol. 132, Issue 16
  • DOI: 10.1063/1.3398840

Nonlocal van der Waals density functional: The simpler the better
journal, December 2010

  • Vydrov, Oleg A.; Van Voorhis, Troy
  • The Journal of Chemical Physics, Vol. 133, Issue 24
  • DOI: 10.1063/1.3521275

Enhanced flow in carbon nanotubes
journal, November 2005

  • Majumder, Mainak; Chopra, Nitin; Andrews, Rodney
  • Nature, Vol. 438, Issue 7064
  • DOI: 10.1038/438044a

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

  • Møgelhøj, Andreas; Kelkkanen, André K.; Wikfeldt, K. Thor
  • The Journal of Physical Chemistry B, Vol. 115, Issue 48
  • DOI: 10.1021/jp2040345

Current Status of the AMOEBA Polarizable Force Field
journal, March 2010

  • Ponder, Jay W.; Wu, Chuanjie; Ren, Pengyu
  • The Journal of Physical Chemistry B, Vol. 114, Issue 8
  • DOI: 10.1021/jp910674d

Systematic Parametrization of Polarizable Force Fields from Quantum Chemistry Data
journal, November 2012

  • Wang, Lee-Ping; Chen, Jiahao; Van Voorhis, Troy
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 1
  • DOI: 10.1021/ct300826t

Density-functional exchange-energy approximation with correct asymptotic behavior
journal, September 1988

Assessing the accuracy of some popular DFT methods for computing harmonic vibrational frequencies of water clusters
journal, December 2015

  • Howard, J. Coleman; Enyard, Jordan D.; Tschumper, Gregory S.
  • The Journal of Chemical Physics, Vol. 143, Issue 21
  • DOI: 10.1063/1.4936654

On the basis set superposition error in potential surface investigations. I. Hydrogen‐bonded complexes with standard basis set functions
journal, April 1983

  • Leclercq, J. M.; Allavena, M.; Bouteiller, Y.
  • The Journal of Chemical Physics, Vol. 78, Issue 7
  • DOI: 10.1063/1.445302

On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew–Burke–Ernzerhof and Becke–Lee–Yang–Parr functionals
journal, June 2009

  • Yoo, Soohaeng; Zeng, Xiao Cheng; Xantheas, Sotiris S.
  • The Journal of Chemical Physics, Vol. 130, Issue 22
  • DOI: 10.1063/1.3153871

Hydrogen-bond kinetics in liquid water
journal, January 1996

  • Luzar, Alenka; Chandler, David
  • Nature, Vol. 379, Issue 6560
  • DOI: 10.1038/379055a0

An ab Initio Molecular Dynamics Study of the Aqueous Liquid-Vapor Interface
journal, January 2004

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

  • Jurečka, Petr; Šponer, Jiří; Černý, Jiří
  • Physical Chemistry Chemical Physics, Vol. 8, Issue 17, p. 1985-1993
  • DOI: 10.1039/B600027D

Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model
journal, September 2014

  • Laury, Marie L.; Wang, Lee-Ping; Pande, Vijay S.
  • The Journal of Physical Chemistry B, Vol. 119, Issue 29
  • DOI: 10.1021/jp510896n

Isothermal compressibility of supercooled water and evidence for a thermodynamic singularity at −45°C
journal, August 1976

  • Speedy, R. J.; Angell, C. A.
  • The Journal of Chemical Physics, Vol. 65, Issue 3
  • DOI: 10.1063/1.433153

Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment
journal, May 2015

  • Liu, Hanchao; Wang, Yimin; Bowman, Joel M.
  • The Journal of Chemical Physics, Vol. 142, Issue 19
  • DOI: 10.1063/1.4921045

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
journal, February 2009

Family of Oxygen–Oxygen Radial Distribution Functions for Water
journal, July 2015

Density, structure, and dynamics of water: The effect of van der Waals interactions
journal, January 2011

  • Wang, Jue; Román-Pérez, G.; Soler, Jose M.
  • The Journal of Chemical Physics, Vol. 134, Issue 2
  • DOI: 10.1063/1.3521268

Advanced Potential Energy Surfaces for Condensed Phase Simulation
journal, April 2014

Insights in quantum dynamical effects in the infrared spectroscopy of liquid water from a semiclassical study with an ab initio -based flexible and polarizable force field
journal, December 2011

  • Liu, Jian; Miller, William H.; Fanourgakis, George S.
  • The Journal of Chemical Physics, Vol. 135, Issue 24
  • DOI: 10.1063/1.3670960

Advanced Potential Energy Surfaces for Molecular Simulation
journal, August 2016

  • Albaugh, Alex; Boateng, Henry A.; Bradshaw, Richard T.
  • The Journal of Physical Chemistry B, Vol. 120, Issue 37
  • DOI: 10.1021/acs.jpcb.6b06414

An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction
journal, November 2015

  • Albaugh, Alex; Demerdash, Omar; Head-Gordon, Teresa
  • The Journal of Chemical Physics, Vol. 143, Issue 17
  • DOI: 10.1063/1.4933375

Accounting for Electronic Polarization Effects in Aqueous Sodium Chloride via Molecular Dynamics Aided by Neutron Scattering
journal, July 2015

  • Kohagen, Miriam; Mason, Philip E.; Jungwirth, Pavel
  • The Journal of Physical Chemistry B, Vol. 120, Issue 8
  • DOI: 10.1021/acs.jpcb.5b05221

The structure of ambient water
journal, June 2010

  • Clark, Gary N. I.; Cappa, Christopher D.; Smith, Jared D.
  • Molecular Physics, Vol. 108, Issue 11
  • DOI: 10.1080/00268971003762134

Benchmark Structures and Harmonic Vibrational Frequencies Near the CCSD(T) Complete Basis Set Limit for Small Water Clusters: (H 2 O) n  = 2, 3, 4, 5, 6
journal, April 2015

  • Howard, J. Coleman; Tschumper, Gregory S.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 5
  • DOI: 10.1021/acs.jctc.5b00225

A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984

  • Nosé, Shuichi
  • The Journal of Chemical Physics, Vol. 81, Issue 1
  • DOI: 10.1063/1.447334

A hybrid Gaussian and plane wave density functional scheme
journal, October 1997

  • Lippert, By GERALD; Parrinello, JURG HUTTER and MICHELE
  • Molecular Physics, Vol. 92, Issue 3
  • DOI: 10.1080/002689797170220

Relationship between structural order and the anomalies of liquid water
journal, January 2001

  • Errington, Jeffrey R.; Debenedetti, Pablo G.
  • Nature, Vol. 409, Issue 6818
  • DOI: 10.1038/35053024

Topological Hydrogen-Bond Definition to Characterize the Structure and Dynamics of Liquid Water
journal, December 2010

  • Henchman, Richard H.; Irudayam, Sheeba Jem
  • The Journal of Physical Chemistry B, Vol. 114, Issue 50
  • DOI: 10.1021/jp105381s

Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters
journal, June 2012

  • Gillan, M. J.; Manby, F. R.; Towler, M. D.
  • The Journal of Chemical Physics, Vol. 136, Issue 24
  • DOI: 10.1063/1.4730035

Effect of Counterpoise Correction on the Geometries and Vibrational Frequencies of Hydrogen Bonded Systems
journal, May 2001

  • Simon, S.; Bertran, J.; Sodupe, M.
  • The Journal of Physical Chemistry A, Vol. 105, Issue 17
  • DOI: 10.1021/jp0043930

Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit
journal, October 2006

  • Lee, Hee-Seung; Tuckerman, Mark E.
  • The Journal of Chemical Physics, Vol. 125, Issue 15
  • DOI: 10.1063/1.2354158

A molecular dynamics method for simulations in the canonical ensemble
journal, June 1984

Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals
journal, October 2011

  • Marom, Noa; Tkatchenko, Alexandre; Rossi, Mariana
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 12
  • DOI: 10.1021/ct2005616

Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit
journal, April 2007

  • Lee, Hee-Seung; Tuckerman, Mark E.
  • The Journal of Chemical Physics, Vol. 126, Issue 16
  • DOI: 10.1063/1.2718521

Dispersion corrected RPBE studies of liquid water
journal, August 2014

  • Forster-Tonigold, Katrin; Groß, Axel
  • The Journal of Chemical Physics, Vol. 141, Issue 6
  • DOI: 10.1063/1.4892400

Characterizing the Potential Energy Surface of the Water Dimer with DFT:  Failures of Some Popular Functionals for Hydrogen Bonding
journal, June 2006

  • Anderson, Julie A.; Tschumper, Gregory S.
  • The Journal of Physical Chemistry A, Vol. 110, Issue 22
  • DOI: 10.1021/jp0613889

Phase diagram of supercooled water confined to hydrophilic nanopores
journal, July 2012

  • Limmer, David T.; Chandler, David
  • The Journal of Chemical Physics, Vol. 137, Issue 4
  • DOI: 10.1063/1.4737907

Calculating binding free energies of host–guest systems using the AMOEBA polarizable force field
journal, January 2016

  • Bell, David R.; Qi, Rui; Jing, Zhifeng
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 44
  • DOI: 10.1039/C6CP02509A

Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing
journal, March 2002

  • Matsumoto, Masakazu; Saito, Shinji; Ohmine, Iwao
  • Nature, Vol. 416, Issue 6879
  • DOI: 10.1038/416409a

Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water
journal, July 1995

  • Tuckerman, M.; Laasonen, K.; Sprik, M.
  • The Journal of Chemical Physics, Vol. 103, Issue 1
  • DOI: 10.1063/1.469654

‘‘ Ab initio ’’ liquid water
journal, December 1993

  • Laasonen, K.; Sprik, M.; Parrinello, M.
  • The Journal of Chemical Physics, Vol. 99, Issue 11
  • DOI: 10.1063/1.465574

Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
journal, August 1998

High-level ab initio calculations for the four low-lying families of minima of (H[sub 2]O)[sub 20]. I. Estimates of MP2/CBS binding energies and comparison with empirical potentials
journal, January 2004

  • Fanourgakis, George S.; Aprà, Edoardo; Xantheas, Sotiris S.
  • The Journal of Chemical Physics, Vol. 121, Issue 6
  • DOI: 10.1063/1.1767519

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
journal, November 2006

  • Zhao, Yan; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 125, Issue 19, Article No. 194101
  • DOI: 10.1063/1.2370993

An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald
journal, May 2014

  • Simmonett, Andrew C.; Pickard, Frank C.; Schaefer, Henry F.
  • The Journal of Chemical Physics, Vol. 140, Issue 18
  • DOI: 10.1063/1.4873920

Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

  • Adamo, Carlo; Barone, Vincenzo
  • The Journal of Chemical Physics, Vol. 110, Issue 13
  • DOI: 10.1063/1.478522

CHEMISTRY: Water in Confinement
journal, November 2002

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
journal, September 2012

  • Klimeš, Jiří; Michaelides, Angelos
  • The Journal of Chemical Physics, Vol. 137, Issue 12
  • DOI: 10.1063/1.4754130

Separable dual-space Gaussian pseudopotentials
journal, July 1996

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions
journal, January 2015

  • Miceli, Giacomo; de Gironcoli, Stefano; Pasquarello, Alfredo
  • The Journal of Chemical Physics, Vol. 142, Issue 3
  • DOI: 10.1063/1.4905333

Accurate and Efficient Method for Many-Body van der Waals Interactions
journal, June 2012

Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional
journal, April 2015

The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water
journal, January 2005

  • VandeVondele, Joost; Mohamed, Fawzi; Krack, Matthias
  • The Journal of Chemical Physics, Vol. 122, Issue 1
  • DOI: 10.1063/1.1828433

Effects of co-solvents on peptide hydration water structure and dynamics
journal, January 2010

  • Johnson, Margaret E.; Malardier-Jugroot, Cecile; Head-Gordon, Teresa
  • Phys. Chem. Chem. Phys., Vol. 12, Issue 2
  • DOI: 10.1039/B915888J

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

  • Zhang, Cui; Donadio, Davide; Gygi, François
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 5
  • DOI: 10.1021/ct2000952

Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies
journal, September 2013

  • Mardirossian, Narbe; Head-Gordon, Martin
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 10
  • DOI: 10.1021/ct400660j

Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory
journal, February 2016

  • Marsalek, Ondrej; Markland, Thomas E.
  • The Journal of Chemical Physics, Vol. 144, Issue 5
  • DOI: 10.1063/1.4941093

Structure and Dynamics of the Aqueous Liquid−Vapor Interface:  A Comprehensive Particle-Based Simulation Study ⊥
journal, March 2006

  • Kuo, I-F. Will; Mundy, Christopher J.; Eggimann, Becky L.
  • The Journal of Physical Chemistry B, Vol. 110, Issue 8
  • DOI: 10.1021/jp056330t

Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets
journal, July 2016

  • Miceli, Giacomo; Hutter, Jürg; Pasquarello, Alfredo
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 8
  • DOI: 10.1021/acs.jctc.6b00271

Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient‐corrected density functionals
journal, July 1996

  • Sprik, Michiel; Hutter, Jürg; Parrinello, Michele
  • The Journal of Chemical Physics, Vol. 105, Issue 3
  • DOI: 10.1063/1.471957

Density and Compressibility of Liquid Water and Ice from First-Principles Simulations with Hybrid Functionals
journal, July 2015

  • Gaiduk, Alex P.; Gygi, François; Galli, Giulia
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 15
  • DOI: 10.1021/acs.jpclett.5b00901

Infrared spectroscopy of small size‐selected water clusters
journal, January 1996

  • Huisken, Friedrich; Kaloudis, Michael; Kulcke, Axel
  • The Journal of Chemical Physics, Vol. 104, Issue 1
  • DOI: 10.1063/1.470871

Isobaric-Isothermal Monte Carlo Simulations from First Principles: Application to Liquid Water at Ambient Conditions
journal, September 2005

  • McGrath, Matthew J.; Siepmann, J. Ilja; Kuo, I-Feng W.
  • ChemPhysChem, Vol. 6, Issue 9
  • DOI: 10.1002/cphc.200400580

Systematic Improvement of a Classical Molecular Model of Water
journal, August 2013

  • Wang, Lee-Ping; Head-Gordon, Teresa; Ponder, Jay W.
  • The Journal of Physical Chemistry B, Vol. 117, Issue 34
  • DOI: 10.1021/jp403802c

Autoionization in Liquid Water
journal, March 2001

Nuclear quantum effects and hydrogen bond fluctuations in water
journal, September 2013

  • Ceriotti, M.; Cuny, J.; Parrinello, M.
  • Proceedings of the National Academy of Sciences, Vol. 110, Issue 39
  • DOI: 10.1073/pnas.1308560110

Effect of Basis Set Superposition Error on the Water Dimer Surface Calculated at Hartree−Fock, Møller−Plesset, and Density Functional Theory Levels
journal, March 1999

  • Simon, Sílvia; Duran, Miquel; Dannenberg, J. J.
  • The Journal of Physical Chemistry A, Vol. 103, Issue 11
  • DOI: 10.1021/jp9842188
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