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Ivanov, S. D.*; Witt, A.*; Shiga, Motoyuki; Marx, D.*
Journal of Chemical Physics, 132(3), p.031101_1 - 031101_4, 2010/01
Times Cited Count:63 Percentile:89.43(Chemistry, Physical)Centroid molecular dynamics, CMD, is a popular method to extract approximate quantum dynamics from path integral simulations. Here we provide evidence that for condensed phases, and in particular for liquid water, CMD produces pronounced artificial red-shifts for high-frequency vibrations such as the OH stretching band. This peculiar behavior intrinsic to the CMD method is improved after applying a simple "harmonic curvature correction".
Witt, A.*; Ivanov, S. D.*; Shiga, Motoyuki; Forbert, H.*; Marx, D.*
Journal of Chemical Physics, 130(19), p.194510_1 - 194510_15, 2009/05
Times Cited Count:183 Percentile:98.91(Chemistry, Physical)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.