论文标题
使用路径积分粗粒的量子动力学
Quantum dynamics using path integral coarse-graining
论文作者
论文摘要
含有光核的冷凝和气相系统的振动光谱受其量子力学行为的影响。光核的量子动力学可以通过假想的时间路径积分（PI）配方近似，但仍以大量计算成本的幅度急剧增加，随着温度的降低。通过利用机器学习的粗粒剂的进步，我们开发了一种PI方法，其计算成本降低了经典模拟。我们还提出了一种简单的温度升高方案，以显着衰减标准PI方法的人工制品，并消除计算成本的不利温度缩放。我们通过使用标准水分子和块状水的标准模型来计算振动光谱来说明该方法，表现出明显的计算储蓄和大幅度改进的精度与更昂贵的参考方法相比。我们认为，我们的简单，高效和准确的方法可以实现振动光谱的常规计算，包括各种分子系统的核量子效应。
Vibrational spectra of condensed and gas-phase systems containing light nuclei are influenced by their quantum-mechanical behaviour. The quantum dynamics of light nuclei can be approximated by the imaginary time path integral (PI) formulation, but still at a large computational cost that increases sharply with decreasing temperature. By leveraging advances in machine-learned coarse-graining, we develop a PI method with the reduced computational cost of a classical simulation. We also propose a simple temperature elevation scheme to significantly attenuate the artefacts of standard PI approaches and also eliminate the unfavourable temperature scaling of the computational cost.We illustrate the approach, by calculating vibrational spectra using standard models of water molecules and bulk water, demonstrating significant computational savings and dramatically improved accuracy compared to more expensive reference approaches. We believe that our simple, efficient and accurate method could enable routine calculations of vibrational spectra including nuclear quantum effects for a wide range of molecular systems.
