Nonlinear quantum time correlation functions from centroid molecular dynamics and the maximum entropy method.
A new approach for the calculation of nonlinear quantum time correlation functions within the path-integral centroid dynamics formalism is presented. This approach combines information on the real-time dynamics obtained from centroid molecular dynamics with classical operators with information on the corresponding imaginary-time dynamics obtained from path-integral molecular dynamics. Nonlinear quantum correlation functions in the high and low temperature regimes computed for model potentials are in remarkably good agreement with the corresponding exact results, suggesting that the method represents an effective and accurate approach for the investigation of general quantum time correlation functions in systems with many degrees of freedom.
Paesani
Francesco
F
Center for Biophysical Modeling and Simulation and Department of Chemistry, University of Utah, 315 S. 1400 E., Room 2020, Salt Lake City, Utah 84112-0850, USA.
Voth
Gregory A
GA
D019277:Entropy; D008956:Models, Chemical; D017711:Nonlinear Dynamics; D013696:Temperature; D013997:Time Factors