Berlin 2015 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 11: Brownian Motion and Transport (joint session DY, CPP)

CPP 11.5: Vortrag

Montag, 16. März 2015, 16:15–16:30, BH-N 243

On the Applicability of the Caldeira-Leggett Model to Condensed Phase Vibrational Spectroscopy — •Fabian Gottwald, Sergei Ivanov, and Oliver Kühn — Institut für Physik University of Rostock, Rostock, Germany

Formulating a rigorous system-bath partitioning approach remains an open issue. In this context the famous Caldeira-Leggett (CL) model that enables quantum and classical treatment on equal footing has enjoyed popularity. Although this model is by any means useful as a theoretical tool, its validity for describing anharmonic dynamics of real systems is often taken for granted. We investigate the applicability of the model by comparing the spectra resulting from the Generalized Langevin dynamics that is based on the CL model, with their counterparts from explicit classical molecular dynamics. It is shown that the model is not able to describe real systems unless the system part of the potential is effectively harmonic. We demonstrate that it is this anharmonicity, that is at the core of all deficiencies of the model and also point out the mathematical origin of its breakdown.