Atomistic simulations of chemical, biological and materials systems have become increasingly precise and predictive owing to the development of accurate and efficient techniques that describe the quantum mechanical behaviour of electrons. Nevertheless, the overwhelming majority of such simulations still assumes that the nuclei behave as classical particles. Historically, this approximation could sometimes be justified owing to the complexity and computational overhead. However, neglecting nuclear quantum effects has become one of the largest sources of error, especially 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 dramatically reduced the cost of including these important physical effects in the structure and dynamics of chemical systems. Here, we discuss 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 phenomena that are relevant to different areas of science — from biochemistry to condensed matter — and open the door to many exciting future opportunities.

由于描述了电子量子力学行为的精确有效技术的发展，化学，生物和材料系统的原子模拟已变得越来越精确和具有预测性。尽管如此，绝大多数这样的模拟仍然假设原子核表现为经典粒子。从历史上看，由于复杂性和计算开销，有时可以证明这种近似是合理的。但是，忽略核量子效应已成为最大的误差源之一，尤其是当使用当前对化学相互作用的最新描述对含有轻原子的系统进行处理时。在过去的十年，这种认识催生了一系列方法学上的进步，这些进步大大降低了将这些重要的物理效应包括在化学系统的结构和动力学中的成本。在这里，我们讨论这些进展如何使核量子效应成为分子模拟的主流特征。这些进步使人们对与科学不同领域相关的现象（从生物化学到浓缩物质）有了新的见解，并为许多激动人心的未来机会打开了大门。