分而治之的半经典分子动力学：对水分子团簇的应用
'Divide-and-conquer' semiclassical molecular dynamics: An application to water clusters
摘要：
本文利用我们最近建立的分治半经典方法[M。Ceotto，G. Di Liberto和R. Conte，Phys. Rev. Lett. 119，010401（2017）]。这种技术使我们能够模拟量子振动光谱的高维系统从全维经典轨迹和投影的半经典传播到一组较低的维子空间。所采用的势能面是一个多体表示的三体条款，其中单体和两体相互作用描述的高水平Wang-Huang-Braams-Bowman（WHBB）水的潜力，而对于三体相互作用，计算采用快速置换不变的从头计算表面在同一水平的WHBB三体势的理论。应用范围从水二聚体到水十聚体，一个由84个振动自由度组成的系统。结果一般与文献中以前的变分估计。这是特别真实的弯曲和高频拉伸运动，而氢键的强烈影响的模式的估计是红移，在少数情况下，甚至大幅，作为一个结果的动力学和全球图片所提供的半经典方法。
英文摘要：
We present an investigation of vibrational features in water clusters performed by means of our recently established divide-and-conquer semiclassical approach [M. Ceotto, G. Di Liberto, and R. Conte, Phys. Rev. Lett. 119, 010401 (2017)]. This technique allows us to simulate quantum vibrational spectra of high-dimensional systems starting from full-dimensional classical trajectories and projection of the semiclassical propagator onto a set of lower dimensional subspaces. The potential energy surface employed is a many-body representation up to three-body terms, in which monomers and two-body interactions are described by the high level Wang-Huang-Braams-Bowman (WHBB) water potential, while, for three-body interactions, calculations adopt a fast permutationally invariant ab initio surface at the same level of theory of the WHBB 3-body potential. Applications range from the water dimer up to the water decamer, a system made of 84 vibrational degrees of freedom. Results are generally in agreement with previous variational estimates in the literature. This is particularly true for the bending and the high-frequency stretching motions, while estimates of modes strongly influenced by hydrogen bonding are red shifted, in a few instances even substantially, as a consequence of the dynamical and global picture provided by the semiclassical approach.
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