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Title: Interaction between water and carbon nanostructures: How good are current density functional approximations?

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [4]
+ Show Author Affiliations
  1. Interdisciplinary Center for Scientific Computing, University of Heidelberg, Im Neuenheimer Feld 205A, 69120 Heidelberg, Germany
  2. Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, United Kingdom, Thomas Young Centre and London Centre for Nanotechnology, 17-19 Gordon Street, London WC1H 0AH, United Kingdom
  3. Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, United Kingdom, Thomas Young Centre and London Centre for Nanotechnology, 17-19 Gordon Street, London WC1H 0AH, United Kingdom, Dipartimento di Fisica Ettore Pancini, Università di Napoli Federico II, Monte S. Angelo, I-80126 Napoli, Italy
  4. Thomas Young Centre and London Centre for Nanotechnology, 17-19 Gordon Street, London WC1H 0AH, United Kingdom, Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1571343
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 151 Journal Issue: 16; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Brandenburg, Jan Gerit, Zen, Andrea, Alfè, Dario, and Michaelides, Angelos. Interaction between water and carbon nanostructures: How good are current density functional approximations?. United States: N. p., 2019. Web. doi:10.1063/1.5121370.
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Brandenburg, Jan Gerit, Zen, Andrea, Alfè, Dario, & Michaelides, Angelos. Interaction between water and carbon nanostructures: How good are current density functional approximations?. United States. https://doi.org/10.1063/1.5121370
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Brandenburg, Jan Gerit, Zen, Andrea, Alfè, Dario, and Michaelides, Angelos. Mon . "Interaction between water and carbon nanostructures: How good are current density functional approximations?". United States. https://doi.org/10.1063/1.5121370.
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@article{osti_1571343,
title = {Interaction between water and carbon nanostructures: How good are current density functional approximations?},
author = {Brandenburg, Jan Gerit and Zen, Andrea and Alfè, Dario and Michaelides, Angelos},
abstractNote = {},
doi = {10.1063/1.5121370},
journal = {Journal of Chemical Physics},
number = 16,
volume = 151,
place = {United States},
year = {2019},
month = {10}
}
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https://doi.org/10.1063/1.5121370
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  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 4
  • DOI: 10.1002/wcms.1360

Benchmark calculations of water–acene interaction energies: Extrapolation to the water–graphene limit and assessment of dispersion–corrected DFT methods
journal, January 2010

  • Jenness, Glen R.; Karalti, Ozan; Jordan, Kenneth D.
  • Physical Chemistry Chemical Physics, Vol. 12, Issue 24
  • DOI: 10.1039/c000988a

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory
journal, July 2012

Structure and Dynamics of Water at the Water–Air Interface Using First-Principles Molecular Dynamics Simulations. II. NonLocal vs Empirical van der Waals Corrections
journal, April 2019

  • Dodia, Mayank; Ohto, Tatsuhiko; Imoto, Sho
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 6
  • DOI: 10.1021/acs.jctc.9b00253

Energies of the phases of ice at zero temperature and pressure
journal, November 1984

  • Whalley, E.
  • The Journal of Chemical Physics, Vol. 81, Issue 9
  • DOI: 10.1063/1.448153

Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
journal, January 2009

  • Neese, Frank; Hansen, Andreas; Liakos, Dimitrios G.
  • The Journal of Chemical Physics, Vol. 131, Issue 6
  • DOI: 10.1063/1.3173827

Assessment of Different Quantum Mechanical Methods for the Prediction of Structure and Cohesive Energy of Molecular Crystals
journal, June 2016

  • Cutini, Michele; Civalleri, Bartolomeo; Corno, Marta
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 7
  • DOI: 10.1021/acs.jctc.6b00304

Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD)
journal, January 2001

  • Schütz, Martin; Werner, Hans-Joachim
  • The Journal of Chemical Physics, Vol. 114, Issue 2
  • DOI: 10.1063/1.1330207

Projector augmented-wave method
journal, December 1994

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

A benchmark for non-covalent interactions in solids
journal, August 2012

  • Otero-de-la-Roza, A.; Johnson, Erin R.
  • The Journal of Chemical Physics, Vol. 137, Issue 5
  • DOI: 10.1063/1.4738961

Noncovalent Interactions by Quantum Monte Carlo
journal, April 2016

Fast and accurate quantum Monte Carlo for molecular crystals
journal, February 2018

  • Zen, Andrea; Brandenburg, Jan Gerit; Klimeš, Jiří
  • Proceedings of the National Academy of Sciences, Vol. 115, Issue 8
  • DOI: 10.1073/pnas.1715434115

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

Tests of a ladder of density functionals for bulk solids and surfaces
journal, February 2004

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

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

Dripplons as localized and superfast ripples of water confined between graphene sheets
journal, April 2018

Elimination of Coulomb finite-size effects in quantum many-body simulations
journal, February 1997

ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
journal, June 2016

  • Mardirossian, Narbe; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 144, Issue 21
  • DOI: 10.1063/1.4952647

Natural triple excitations in local coupled cluster calculations with pair natural orbitals
journal, October 2013

  • Riplinger, Christoph; Sandhoefer, Barbara; Hansen, Andreas
  • The Journal of Chemical Physics, Vol. 139, Issue 13
  • DOI: 10.1063/1.4821834

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

Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs
journal, March 2015

  • Brandenburg, Jan Gerit; Maas, Tilo; Grimme, Stefan
  • The Journal of Chemical Physics, Vol. 142, Issue 12
  • DOI: 10.1063/1.4916070

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

  • Řezáč, Jan; Huang, Yuanhang; Hobza, Pavel
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 7
  • DOI: 10.1021/acs.jctc.5b00281

Influence of Triplet Instabilities in TDDFT
journal, October 2011

  • Peach, Michael J. G.; Williamson, Matthew J.; Tozer, David J.
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 11
  • DOI: 10.1021/ct200651r

Benchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on graphene
journal, July 2014

  • Lorenz, Marco; Civalleri, Bartolomeo; Maschio, Lorenzo
  • Journal of Computational Chemistry, Vol. 35, Issue 24
  • DOI: 10.1002/jcc.23686

Square ice in graphene nanocapillaries
journal, March 2015

  • Algara-Siller, G.; Lehtinen, O.; Wang, F. C.
  • Nature, Vol. 519, Issue 7544
  • DOI: 10.1038/nature14295

Tunable sieving of ions using graphene oxide membranes
journal, April 2017

  • Abraham, Jijo; Vasu, Kalangi S.; Williams, Christopher D.
  • Nature Nanotechnology, Vol. 12, Issue 6
  • DOI: 10.1038/nnano.2017.21

Consistent structures and interactions by density functional theory with small atomic orbital basis sets
journal, August 2015

  • Grimme, Stefan; Brandenburg, Jan Gerit; Bannwarth, Christoph
  • The Journal of Chemical Physics, Vol. 143, Issue 5
  • DOI: 10.1063/1.4927476

A System-Dependent Density-Based Dispersion Correction
journal, June 2010

  • Steinmann, Stephan N.; Corminboeuf, Clemence
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 7
  • DOI: 10.1021/ct1001494

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

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

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

Perspective: How good is DFT for water?
journal, April 2016

  • Gillan, Michael J.; Alfè, Dario; Michaelides, Angelos
  • The Journal of Chemical Physics, Vol. 144, Issue 13
  • DOI: 10.1063/1.4944633
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