论文标题
阐明密集氢中液体液体过渡的亚临界特征
Elucidation of the subcritical character of the liquid--liquid transition in dense hydrogen
论文作者
论文摘要
高压氢中的液 - 液相转变是长期存在和争议的问题。 Cheng等人最近的《自然论文》。 [卷。 585，p。 [217]提出了一组强有力的主张，即所有先前的密度函数理论分子动力学（MD-DFT）和该过渡的量子蒙特卡洛计算是不正确的，并且在MD-DFT情况下，短期运行时间。这些主张的基础是他们使用大型系统和长时间用于经典MD，这些MD是由他们开发的机器学习电位（MLP）驱动的。对其主张的直接测试是对比Cheng等人的系统进行MD-DFT。使用且持续时间比以前的MD-DFT模拟更长。我们已经这样做了，发现他们的诊断均未诊断（尺寸效应，持续时间限制）是正确的。取而代之的是，我们发现MLP不会以其应该复制的基础DFT电子结构来驱动MD。结果是MLP驱动的MD结果是人为的，而不是系统地连接到MLP训练的理论基础。
The liquid-liquid phase transition in high-pressure Hydrogen is a problem of longstanding and controversy. The recent Nature paper by Cheng et al. [vol. 585, p. 217] makes a set of strong claims to the effect that all the previous density functional theory molecular dynamics (MD-DFT) and quantum Monte Carlo calculations of that transition are incorrect because of finite size effects and, in the MD-DFT case, short run times. The basis of those claims is their use of large systems and long durations for classical MD driven by a machine-learnt potential (MLP) which they developed. The straightforward test of their claims is to do MD-DFT on systems as large or larger than Cheng et al. used and for significantly longer durations than in the previous MD-DFT simulations. We have done so and find that neither diagnosis of theirs (size effects, duration limits) is correct. Instead, we find that the MLP does not drive MD in fidelity with the underlying DFT electronic structure that it is supposed to replicate. The result is that the MLP-driven MD results are artifactual, not systematically connected to the theoretical underpinning on which the MLP was trained.
