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

TL;DR

The paper introduces a quantum ring-polymer contraction method that enables ab-initio path-integral molecular dynamics simulations to include nuclear quantum effects efficiently, without extra computational cost.

Contribution

It presents a new computational approach that allows routine inclusion of nuclear quantum effects in ab-initio molecular dynamics at no additional cost.

Findings

Successfully computed static and dynamic properties of liquid water.

Demonstrated the method's accuracy and efficiency.

Enabled routine inclusion of nuclear quantum effects in simulations.

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.