On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy

Witt, A.*; Ivanov, S. D.*; Shiga, Motoyuki; Forbert, H.*; Marx, D.*

Journal of Chemical Physics, 130(19), p.194510_1 - 194510_15, 2009/05

https://doi.org/10.1063/1.3125009

Centroid and Ring Polymer molecular dynamics, CMD and RPMD, are two conceptually distinct extensions of path integral molecular dynamics that are able to generate approximate quantum dynamics of complex molecular systems. Both methods can be used to compute quasi-classical time correlation functions which have direct application in molecular spectroscopy; in particular to infrared spectroscopy via dipole auto-correlation functions. The performance of both methods for computing vibrational spectra of several simple but representative molecular model systems is investigated systematically as a function of temperature and isotopic substitution.