We present a new approach for calculating quantum time correlation functions for systems whose dynamics exhibits relevant nonadiabatic effects. The method involves partial linearization of the full quantum path-integral expression for the time correlation function written in the nonadiabatic mapping Hamiltonian formalism. Our analysis gives an algorithm which is both numerically efficient and accurate as we demonstrate in test calculations on the spin-boson model where we find results in good agreement with exact calculations. The accuracy of our new approach is comparable to that of calculations performed using other approximate methods over a relatively broad range of model parameters. However, our method converges relatively quickly when compared with most alternative schemes. These findings are very encouraging in view of the application of the new method for studying realistic nonadiabatic model problems in the condensed phase. (c) 2005 American Institute of Physics.
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|Titolo:||LAND-map, a linearized approach to nonadiabatic dynamics using the mapping formalism|
|Data di pubblicazione:||2005|
|Appartiene alla tipologia:||01a Articolo in rivista|