论文标题
使用元动力学探索玻璃能量景观中的峡谷
Exploring canyons in glassy energy landscapes using metadynamics
论文作者
论文摘要
玻璃形成系统的复杂物理受其势能景观的低能部分的结构控制。在这里，我们报告说，经过修改的元学习算法有效地探索了这种高维景观的低能区域。在模型泡沫的能源景观中，我们的算法在景观中发现并下降了蜿蜒的“峡谷”，这些景观中包含沿其地板沿着密集的能量极小群。两个模型玻璃板的能量景观中的类似峡谷结构 - 硬球体和Kob-Andersen玻璃 - 使我们能够分别达到高密度和低能。在硬球系统中，发现流体构型形成连续区域，这些区域覆盖了峡谷地板，直至高于干扰过渡的密度。对于Kob-Andersen玻璃的前身，我们的技术以适度的计算努力为低能状态采样，发现最低的能量接近了预测的Kauzmann限制。
The complex physics of glass forming systems is controlled by the structure of the low energy portions of their potential energy landscapes. Here, we report that a modified metadynamics algorithm efficiently explores and samples low energy regions of such high-dimensional landscapes. In the energy landscape for a model foam, our algorithm finds and descends meandering `canyons' in the landscape, which contain dense clusters of energy minima along their floors. Similar canyon structures in the energy landscapes of two model glass formers -- hard sphere fluids and the Kob-Andersen glass -- allow us to reach high densities and low energies, respectively. In the hard sphere system, fluid configurations are found to form continuous regions that cover the canyon floors up to densities well above the jamming transition. For the Kob-Andersen glass former, our technique samples low energy states with modest computational effort, with the lowest energies found approaching the predicted Kauzmann limit.
