ABSTRACT Hydrogen is the most abundant element. It is also the most quantum, in the sense that quantum tunnelling, quantum delocalisation, and zero-point motion can be important. For practical reasons, most computer simulations of materials have not taken such effects into account, rather they have treated nuclei as classical particles. However, thanks to methodological developments over the last few decades, nuclear quantum effects can now be treated in complex materials. Here we discuss our studies on the role nuclear quantum effects play in hydrogen containing systems. We give examples of how the quantum nature of the nuclei has a significant impact on the location of the boundaries between phases in high pressure condensed hydrogen. We show how nuclear quantum effects facilitate the dissociative adsorption of molecular hydrogen on solid surfaces and the diffusion of atomic hydrogen across surfaces. Finally, we discuss how nuclear quantum effects alter the strength and structure of hydrogen bonds, including those in DNA. Overall, these studies demonstrate that nuclear quantum effects can manifest in different, interesting, and non-intuitive ways. Whilst historically it has been difficult to know in advance what influence nuclear quantum effects will have, some of the important conceptual foundations have now started to emerge.

中文翻译：

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氢的量子性质

摘要 氢是最丰富的元素。从量子隧道效应、量子离域和零点运动可能很重要的意义上说，它也是最量子化的。出于实际原因，大多数材料的计算机模拟都没有考虑到这种影响，而是将原子核视为经典粒子。然而，由于过去几十年方法学的发展，现在可以在复杂材料中处理核量子效应。在这里，我们讨论我们对核量子效应在含氢系统中的作用的研究。我们举例说明核的量子性质如何对高压凝聚氢中相之间的边界位置产生重大影响。我们展示了核量子效应如何促进分子氢在固体表面上的解离吸附以及原子氢在表面上的扩散。最后，我们讨论核量子效应如何改变氢键的强度和结构，包括 DNA 中的氢键。总的来说，这些研究表明核量子效应可以以不同的、有趣的和非直观的方式表现出来。虽然在历史上很难提前知道核量子效应会产生什么影响，但一些重要的概念基础现在已经开始出现。这些研究表明，核量子效应可以以不同的、有趣的和非直观的方式表现出来。虽然在历史上很难提前知道核量子效应会产生什么影响，但一些重要的概念基础现在已经开始出现。这些研究表明，核量子效应可以以不同的、有趣的和非直观的方式表现出来。虽然在历史上很难提前知道核量子效应会产生什么影响，但一些重要的概念基础现在已经开始出现。