2 papers
physics.chem-ph2022
Equilibrium-nonequilibrium ring-polymer molecular dynamics for nonlinear spectroscopy
Tomislav Begušić, Xuecheng Tao, Geoffrey A. Blake +1
Two-dimensional Raman and hybrid terahertz/Raman spectroscopic techniques provide invaluable insight into molecular structure and dynamics of condensed-phase systems. However, corr…
cond-mat.stat-mech2020
Microcanonical rates from ring-polymer molecular dynamics: Direct-shooting, stationary-phase, and maximum-entropy approaches
Xuecheng Tao, Philip Shushkov, Thomas F. Miller
We address the calculation of microcanonical reaction rates for processes involving significant nuclear quantum effects using ring-polymer molecular dynamics (RPMD), both with and…