论文标题
通过路径积分进行振动强耦合的量子模拟
Quantum Simulations of Vibrational Strong Coupling via Path Integrals
论文作者
论文摘要
据报道，通过恒温器环聚合物分子动力学（TRPMD），振动强耦合（VSC）的量子模拟。对于与单个无损腔模式共同耦合的液相水分子的集合，该模拟表明，与完全经典的计算相比，核和光子量子效应的包含并不会导致Rabi裂解的变化，但确实会大约拓宽了极性线宽。此外，在热平衡下，量子和经典模拟都预测，液态水的静态介电常数在很大程度上是在内部与腔外部相比的静态介电常数。该结果与最近的实验不同意，该实验表明，在VSC下，液态水的静态介电常数可以得到共鸣，这表明我们的方法的局限性或可能尚未探索的其他实验因素。
A quantum simulation of vibrational strong coupling (VSC) in the collective regime via thermostatted ring-polymer molecular dynamics (TRPMD) is reported. For a collection of liquid-phase water molecules resonantly coupled to a single lossless cavity mode, the simulation shows that, as compared with a fully classical calculation, the inclusion of nuclear and photonic quantum effects does not lead to a change in the Rabi splitting but does broaden polaritonic linewidths roughly by a factor of two. Moreover, under thermal equilibrium, both quantum and classical simulations predict that the static dielectric constant of liquid water is largely unchanged inside versus outside the cavity. This result disagrees with a recent experiment demonstrating that the static dielectric constant of liquid water can be resonantly enhanced under VSC, suggesting either limitations of our approach or perhaps other experimental factors that have not yet been explored.
