Abstract The potential energy landscape (PEL) formalism is a powerful tool within statistical mechanics to study the thermodynamic properties of classical low-temperature liquids and glasses. Recently, the PEL formalism has been extended to liquids/glasses that obey quantum mechanics, but applications have been limited to atomistic model liquids. In this work, we extend the PEL formalism to liquid/glassy water using path-integral molecular dynamics (PIMD) simulations, where nuclear quantum effects (NQE) are included. Our PIMD simulations, based on the q-TIP4P/F water model, show that the PEL of quantum water is both Gaussian and anharmonic. Importantly, the ring-polymers associated to the O/H atoms in the PIMD simulations, collapse at the local minima of the PEL (inherent structures, IS) for both liquid and glassy states. This allows us to calculate, analytically, the IS vibrational density of states (IS-VDOS) of the ring-polymer system using the IS-VDOS of classical water (obtained from classical MD simulations). The role of NQE on the structural properties of liquid/glassy water at various pressures are discussed in detail. Overall, our results demonstrate that the PEL formalism can effectively describe the behavior of molecular liquids at low temperatures and in the glass states, regardless of whether the liquid/glass obeys classical or quantum mechanics.

Ali Eltareb

Yang Zhou

Gustavo E. Lopez

Nicolas Giovambattista

Communications Chemistry

COMMUNICATIONS CHEMISTRY 是 NATURE RESEARCH 的一本开放获取期刊，发表化学科学所有领域的高质量研究、评论和评论。该杂志发表的研究论文代表了重大进展，为专业研究领域带来了新的化学见解。我们还旨在为所有化学家的重要问题提供一个社区论坛，无论其子学科如何。

Communications Chemistry is an open-access journal published by NATURE RESEARCH, dedicated to high-quality research, reviews, and commentaries across all areas of chemical science. The research papers published in this journal represent significant advancements, providing new insights into the field of chemistry. We also aim to offer a community forum for all chemists to discuss important issues, regardless of their sub-discipline.

《Communications Chemistry》是NATURE RESEARCH旗下的一本开放获取期刊，致力于发表化学科学各个领域的高质量研究论文、评论和综述。该期刊所刊登的研究成果代表了重要的科学进展，为专业领域带来了新的化学见解。此外，我们还旨在为所有化学家提供一个讨论重要问题的社区论坛，无论其研究的子学科是什么。

Category	Quartile
化学	2
化学, 化学综合	2

Potential energy landscape formalism for quantum molecular liquids

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Journal Info

Category	Quartile
CHEMISTRY, MULTIDISCIPLINARY	1