Fast quasi-centroid molecular dynamics for water and ice

Abstract

We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and intra-molecular corrections to the classical interaction potential. The corrections are found by using a regularised iterative Boltzmann inversion procedure to recover the inter- and intra-molecular quasi-centroid distribution functions obtained from a path integral molecular dynamics simulation. The resulting methodology is found to give good agreement with a previously published QCMD dipole absorption spectrum for liquid water, and satisfactory agreement for ice. It also gives good agreement with spectra from a recent implementation of CMD that uses a pre-computed elevated temperature potential of mean force. Modern centroid molecular dynamics methods therefore appear to be reaching a consensus regarding the impact of nuclear quantum effects on the vibrational spectra of water and ice.

arXiv comment10 pages, 4 figures, plus supplementary information and toc figure

References in corpus (17)

• Competing quantum effects in the dynamics of a flexible water model
• How to remove the spurious resonances from ring polymer molecular dynamics
• Boltzmann-conserving classical dynamics in quantum time-correlation functions: Matsubara dynamics
• On the Consistency of Approximate Quantum Dynamics Simulation Methods for Vibrational Spectra in the Condensed Phase
• Path-integral dynamics of water using curvilinear centroids
• Use the force! Reduced variance estimators for densities, radial distribution functions and local mobilities in molecular simulations
• Quantum dynamics using path integral coarse-graining
• The Feynman effective classical potential in the Schrödinger formulation
• Vibrational strong coupling in liquid water from cavity molecular dynamics
• Fast quasi-centroid molecular dynamics
• Nuclear Quantum Effects in liquid water at near classical computational cost using the adaptive Quantum Thermal Bath
• Testing the quasicentroid molecular dynamics method on gas-phase ammonia
• Well-posedness of the Iterative Boltzmann Inversion
• Reduced variance analysis of molecular dynamics simulations by linear combination of estimators
• Nuclear quantum effects in thermal conductivity from centroid molecular dynamics
• Improved torque estimator for condensed-phase quasicentroid molecular dynamics
• Comment on "Feynman Effective Classical Potential in the Schrodinger Formulation"

Cited by in corpus (6)

• Vibrational strong coupling in liquid water from cavity molecular dynamics
• DL_POLY Quantum 2.1 software: A suite of real-time path integral methods for the simulation of dynamical properties and vibrational spectra
• h-CMD: An efficient hybrid fast centroid and quasi-centroid molecular dynamics method for the simulation of vibrational spectra
• Semiclassical Dynamics in Wigner Phase Space I : Adiabatic Hybrid Wigner Dynamics
• Efficient spectra from atomistic simulation: a generalized master equation study of the air-water interface
• Real-time dynamics with bead-Fourier path integrals I: Bead-Fourier CMD