Department of Chemistry, New York University, New York, New York 10003, USA.
Department of Physics, University of Illinois Urbana-Champaign, Champaign, Illinois 61801, USA.
J Chem Phys. 2018 Mar 14;148(10):102001. doi: 10.1063/1.5026714.
Although the observable universe strictly obeys the laws of quantum mechanics, in many instances, a classical description that either ignores quantum effects entirely or accounts for them at a very crude level is sufficient to describe a wide variety of phenomena. However, when this approximation breaks down, as is often the case for processes involving light nuclei, a full quantum treatment becomes indispensable. This Special Topic in The Journal of Chemical Physics showcases recent advances in our understanding of nuclear quantum effects in condensed phases as well as novel algorithmic developments and applications that have enhanced the capability to study these effects.
尽管可观测宇宙严格遵循量子力学定律，但在许多情况下，完全忽略量子效应或仅在非常粗糙的水平上考虑它们的经典描述足以描述各种现象。然而，当这种近似不再适用时，例如涉及轻核的过程，就需要进行全量子处理。本期《化学物理杂志》特刊展示了我们在凝聚相中的核量子效应理解方面的最新进展，以及增强研究这些效应的能力的新算法开发和应用。
