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

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

Research output: Contribution to journalArticlepeer-review

52 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)3554-3565
Number of pages12
JournalChemical Science
Issue number5
StatePublished - 2017
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)


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