Ring-polymer molecular dynamics: quantum effects in chemical dynamics from classical trajectories in an extended phase space.

Journal article

This article reviews the ring-polymer molecular dynamics model for condensed-phase quantum dynamics. This model, which involves classical evolution in an extended ring-polymer phase space, provides a practical approach to approximating the effects of quantum fluctuations on the dynamics of condensed-phase systems. The review covers the theory, implementation, applications, and limitations of the approximation.

Authors: Habershon, S; Manolopoulos, D; Markland, T; Miller, T

• Publication status: Published
• Journal: Annual review of physical chemistry
• Volume: 64
• Issue: 1
• Pages: 387-413
• Publication date: 2013-01-01
• DOI: 10.1146/annurev-physchem-040412-110122
• EISSN: 1545-1593
• ISSN: 0066-426X
• Language: English
• Keywords: quantum dynamics; zero-point energy; semiclassical theory; path integral; tunneling; time-correlation function