Communication: Modular path integral: Quantum dynamics via sequential necklace linking
Communication: Modular path integral: Quantum dynamics via sequential necklace linking
复制标题
DOI：
10.1063/1.5024411
复制
发表时间：
2018-03-14
影响因子：
4.4
通讯作者：
Makri, Nancy
中科院分区：
文献类型：
--
作者：
Makri, Nancy
它表明，扩展系统（自旋阵列，大的有机分子，或分子聚集体）的动力学性质的特点主要是本地潜在的相互作用（键拉伸，弯曲，扭转相互作用），可以有效地从全量子力学路径积分计算通过顺序连接的量子路径或路径积分项链对应于相邻的原子组，其中包括“模块”。“该方案适用于复杂的化学系统，其特点是线性或次线性缩放与系统的大小。它非常适合于长分子（也可以附着在固体上）中振动能量流和热传输的研究，以及分子聚集体中激子振动动力学的模拟。出版社：AIP Publishing
It is shown that dynamical properties of extended systems (spin arrays, large organic molecules, or molecular aggregates) characterized primarily by local potential interactions (bond stretching, bending, and torsional interactions) can be obtained efficiently from fully quantum mechanical path integral calculations through sequential linking of the quantum paths or path integral necklaces corresponding to adjacent groups of atoms, which comprise the "modules." The scheme is applicable to complex chemical systems and is characterized by linear or sublinear scaling with system size. It is ideally suited to studies of vibrational energy flow and heat transport in long molecules (which may also be attached to solids), as well as simulations of exciton-vibration dynamics in molecular aggregates. Published by AIP Publishing.