Quantum Ring-Polymer Contraction Method: Including nuclear quantum effects at no additional computational cost in comparison to ab-initio molecular dynamics

Abstract

We present a simple and accurate computational method, which facilitates ab-initio path-integral molecular dynamics simulations, where the quantum mechanical nature of the nuclei is explicitly taken into account, at essentially no additional computational cost in comparison to the corresponding calculation using classical nuclei. The predictive power of the proposed quantum ring-polymer contraction method is demonstrated by computing various static and dynamic properties of liquid water at ambient conditions. This development permits to routinely include nuclear quantum effects in ab-initio molecular dynamics simulations.

arXiv comment9 pages, 4 figures, 2 tables

References in corpus (23)

• Separable Dual Space Gaussian Pseudo-potentials
• Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids
• 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
• Nuclear quantum effects in solids using a colored-noise thermostat
• i-PI: A Python interface for ab initio path integral molecular dynamics simulations
• Colored-noise thermostats à la carte
• Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water
• Efficient first-principles calculation of the quantum kinetic energy and momentum distribution of nuclei
• Accelerating the convergence of path integral dynamics with a generalized Langevin equation
• Ab-Initio Molecular Dynamics
• Ab initio molecular dynamics with nuclear quantum effects at classical cost: ring polymer contraction for density functional theory
• On the Consistency of Approximate Quantum Dynamics Simulation Methods for Vibrational Spectra in the Condensed Phase
• Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab-Initio Molecular Dynamics Simulations
• Quantum fluctuations and isotope effects in ab initio descriptions of water
• Recent achievements in ab initio modelling of liquid water
• Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: using density functional theory to accelerate wavefunction methods
• Path Integral Molecular Dynamics within the Grand Canonical-like Adaptive Resolution Technique: Simulation of Liquid Water
• Nuclear quantum effects in liquid water from path-integral simulations using an ab initio force matching approach
• High-order Path Integral Monte Carlo methods for solving quantum dot problems
• On the role of interfacial hydrogen bonds in "on-water" catalysis
• On the optimal calculation of the pair correlation function for an orthorombic system

Cited by in corpus (11)

• CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
• Nuclear quantum effects enter the mainstream
• Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Theory and Practical Applications
• Nuclear Quantum Effects on the Vibrational Dynamics of Liquid Water
• Converged Colored Noise Path Integral Molecular Dynamics Study of the Zundel Cation down to Ultra-low Temperatures at Coupled Cluster Accuracy
• Accelerated ab-initio Molecular Dynamics: probing the weak dispersive forces in dense liquid hydrogen
• From Classical to Quantum and Back: Hamiltonian Adaptive Resolution Path Integral, Ring Polymer, and Centroid Molecular Dynamics
• Disordered Crystals from First Principles II: Transport Coefficients
• Accelerated free energy estimation in ab initio path integral Monte Carlo simulations
• Accurate Sampling with Noisy Forces from Approximate Computing
• Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab-initio water with near-zero added cost