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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.
A comprehensive microscopic understanding of ambient liquid water is a major challenge for $ab$ $initio$ simulations as it simultaneously requires an accurate quantum mechanical description of the underlying potential energy surface (PES) as well as
Path-integral ab initio molecular dynamics (PI-AIMD) calculations have been employed to probe the nature of chloride ion solvation in aqueous solution. Nuclear quantum effects (NQEs) are shown to weaken hydrogen bonding between the chloride anion and
We show that the centroid molecular dynamics (CMD) method provides a realistic way to calculate the thermal diffusivity $a=lambda/rho c_{rm V}$ of a quantum mechanical liquid such as para-hydrogen. Once $a$ has been calculated, the thermal conductivi
We found that the actual computational time-cost of the QFT is O(n 2^n) for large n in a quantum computer using nuclear spins. The computational cost of a quantum algorithm has usually been estimated as the sum of the universal gates required in such
Second-Harmonic Scatteringh (SHS) experiments provide a unique approach to probe non-centrosymmetric environments in aqueous media, from bulk solutions to interfaces, living cells and tissue. A central assumption made in analyzing SHS experiments is