Nuclear quantum effects enter the mainstream

TL;DR

Recent methodological advances have made the inclusion of nuclear quantum effects in molecular simulations more practical, leading to improved accuracy and new insights into chemical processes involving light atoms.

Contribution

The paper highlights how recent developments have integrated nuclear quantum effects into mainstream molecular simulations, enhancing their accuracy.

Findings

Nuclear quantum effects are now feasible to include in simulations.

Inclusion of these effects improves understanding of chemical processes.

New opportunities arise for studying light-atom systems.

Abstract

Over the past decades, atomistic simulations of chemical, biological and materials systems have become increasingly precise and predictive thanks to the development of accurate and efficient techniques that describe the quantum mechanical behavior of electrons. However, the overwhelming majority of such simulations still assume that the nuclei behave as classical particles. While historically this approximation could sometimes be justified due to complexity and computational overhead, the lack of nuclear quantum effects has become one of the biggest sources of error when systems containing light atoms are treated using current state-of-the-art descriptions of chemical interactions. Over the past decade, this realization has spurred a series of methodological advances that have led to dramatic reductions in the cost of including these important physical effects in the structure and dynamics of chemical systems. Here we show how these developments are now allowing nuclear quantum effects to become a mainstream feature of molecular simulations. These advances have led to new insights into chemical processes in the condensed phase and open the door to many exciting future opportunities.