期刊
JOURNAL OF CHEMICAL PHYSICS
卷 149, 期 21, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.5058223
关键词
-
资金
- Air Force Office of Scientific Research [FA9550-18-1-0291]
In a recent communication [N. Makri, J. Chem. Phys. 148, 101101 (2018)], it was shown that the locality of interactions in many systems of interest allows a decomposition of the path integral and its evaluation via sequential linking of the paths of relatively small modules (e.g., chemical groups or monomers). The present paper describes the modular path integral methodology for simulating dynamical properties by propagating the density matrix in real time. The procedure is first presented for the simple topology of a single-file arrangement of units interacting via nearest neighbor couplings and subsequently extended to the calculation of two-particle correlations in arrays that may also contain some long-range interactions, to the treatment of systems with side chains or cyclic structures, to the simulation of internal dynamics in long organic molecules, and to the modifications required for coupling of one or several units of a system to dissipative environments. Illustrative applications to the dynamics of interacting two-level-systems are presented. Published by AIP Publishing.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据