Nuclear Quantum Effects in liquid water at near classical computational cost using the adaptive Quantum Thermal Bath

Abstract

We demonstrate the accuracy and efficiency of a recently introduced approach to account for nuclear quantum effects (NQE) in molecular simulations: the adaptive Quantum Thermal Bath (adQTB). In this method, zero point energy is introduced through a generalized Langevin thermostat designed to precisely enforce the quantum fluctuation-dissipation theorem. We propose a refined adQTB algorithm with improved accuracy and we report adQTB simulations of liquid water. Through extensive comparison with reference path integral calculations, we demonstrate that it provides excellent accuracy for a broad range of structural and thermodynamic observables as well as infrared vibrational spectra. The adQTB has a computational cost comparable to classical molecular dynamics, enabling simulations of up to millions of degrees of freedom.

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• Improving Condensed Phase Water Dynamics with Explicit Nuclear Quantum Effects: the Polarizable Q-AMOEBA Force Field
• FeNNol: an Efficient and Flexible Library for Building Force-field-enhanced Neural Network Potentials
• Fast quasi-centroid molecular dynamics for water and ice
• h-CMD: An efficient hybrid fast centroid and quasi-centroid molecular dynamics method for the simulation of vibrational spectra
• The Q-AMOEBA (CF) Polarizable Potential
• Quasi-classical simulations of resonance Raman spectra based on path integral linearization