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

Ruiz Pestana, Luis; Mardirossian, Narbe; Head-Gordon, Martin; Head-Gordon, Teresa

doi:10.1039/c6sc04711d

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

Journal Article · Mon Feb 27 00:00:00 EST 2017 · Chemical Science

DOI:https://doi.org/10.1039/c6sc04711d· OSTI ID:1379628

^[1];

^[2]; Head-Gordon, Martin ^[2];

^[3]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Univ. of California, Berkeley, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)

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.

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1379628

Journal Information:: Chemical Science, Vol. 8, Issue 5; ISSN 2041-6520

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 67 works

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The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water VandeVondele, Joost; Mohamed, Fawzi; Krack, Matthias The Journal of Chemical Physics, Vol. 122, Issue 1 https://doi.org/10.1063/1.1828433	journal	January 2005
Effects of co-solvents on peptide hydration water structure and dynamics Johnson, Margaret E.; Malardier-Jugroot, Cecile; Head-Gordon, Teresa Phys. Chem. Chem. Phys., Vol. 12, Issue 2 https://doi.org/10.1039/B915888J	journal	January 2010
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Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies Mardirossian, Narbe; Head-Gordon, Martin Journal of Chemical Theory and Computation, Vol. 9, Issue 10 https://doi.org/10.1021/ct400660j	journal	September 2013
Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory Marsalek, Ondrej; Markland, Thomas E. The Journal of Chemical Physics, Vol. 144, Issue 5 https://doi.org/10.1063/1.4941093	journal	February 2016
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Density and Compressibility of Liquid Water and Ice from First-Principles Simulations with Hybrid Functionals Gaiduk, Alex P.; Gygi, François; Galli, Giulia The Journal of Physical Chemistry Letters, Vol. 6, Issue 15 https://doi.org/10.1021/acs.jpclett.5b00901	journal	July 2015
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Electrostatic decoupling of periodic images of plane‐wave‐expanded densities and derived atomic point charges Blöchl, P. E. The Journal of Chemical Physics, Vol. 103, Issue 17 https://doi.org/10.1063/1.470314	journal	November 1995
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