期刊
JOURNAL OF CHEMICAL PHYSICS
卷 148, 期 24, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.5036768
关键词
-
资金
- NSF [CHE-1465108]
- Yale High Performance Computing Center
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1465108] Funding Source: National Science Foundation
The computation and interpretation of nonlinear vibrational spectroscopy is of vital importance for understanding a wide range of dynamical processes in molecular systems. Here, we introduce an approach to evaluate multi-time response functions in terms of multi-time double symmetrized Kubo transformed thermal correlation functions. Furthermore, we introduce a multi-time extension of ring polymer molecular dynamics to evaluate these Kubo transforms. Benchmark calculations show that the approximations are useful for short times even for nonlinear operators, providing a consistent improvement over classical simulations of multi-time correlation functions. The introduced methodology thus provides a practical way of including nuclear quantum effects in multi-time response functions of non-linear optical spectroscopy. 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