Nuclear quantum effects in liquid water from path-integral simulations using an ab initio force matching approach

Abstract

We have applied path integral simulations, in combination with new ab initio based water potentials, to investigate nuclear quantum effects in liquid water. Because direct ab initio path integral simulations are computationally expensive, a flexible water model is parameterized by force-matching to density functional theory-based molecular dynamics simulations. The resulting effective potentials provide an inexpensive replacement for direct ab inito molecular dynamics simulations and allow efficient simulation of nuclear quantum effects. Static and dynamic properties of liquid water at ambient conditions are presented and the role of nuclear quantum effects, exchange-correlation functionals and dispersion corrections are discussed in regards to reproducing the experimental properties of liquid water.

15 pages, 11 figures, 2 tables

References in corpus (7)

• Canonical sampling through velocity-rescaling
• Competing quantum effects in the dynamics of a flexible water model
• Nuclear quantum effects in water
• An Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics
• Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water
• Recent achievements in ab initio modelling of liquid water
• On the optimal calculation of the pair correlation function for an orthorombic system

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• Critical role of quantum dynamical effects in the Raman spectroscopy of liquid water
• Nuclear Quantum Effects on the Vibrational Dynamics of Liquid Water
• Reproducing Quantum Probability Distributions at the Speed of Classical Dynamics: A New Approach for Developing Force-Field Functors
• Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab-initio water with near-zero added cost
• An Extended Mixed Quantum/Classical Approach for Quantitative Calculation of Complex Refractive Index