核量子效应进入主流
Nuclear quantum effects enter the mainstream
摘要：
在过去的几十年里，由于描述电子量子力学行为的准确有效技术的发展，化学、生物和材料系统的原子模拟变得越来越精确和具有预测性。然而，绝大多数这样的模拟仍然假设原子核的行为是经典粒子。虽然从历史上看，这种近似有时可能是合理的，由于复杂性和计算开销，缺乏核量子效应已成为最大的错误来源之一，当系统包含轻原子处理使用当前国家的最先进的化学相互作用的描述。在过去的十年中，这一认识促进了一系列方法上的进步，导致在化学系统的结构和动力学中包括这些重要的物理效应的成本大幅降低。在这里，我们将展示这些发展如何使核量子效应成为分子模拟的主流特征。这些进展导致了对凝聚相化学过程的新见解，并为许多令人兴奋的未来机会打开了大门。
英文摘要：
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.
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