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Matsubara Fluctuations and their Effects on Infrared Spectra

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First Year PhD Report

In the last few decades, successful new methodologies based on path integrals have emerged for including nuclear quantum effects in simulations of condensed-phase molecular dynamics. These include centroid molecular dynamics (CMD) and similar methods that combine exact, quantum Boltzmann statistics with classical dynamics. Recently, such methods were placed on a firm theoretical footing with the conception of Matsubara dynamics, although this is not itself a practical method since it suffers a severe sign problem. The fluctuation terms that arise in the Matsubara dynamics framework are approximated only crudely by CMD and other approaches, in order to circumvent the sign problem. Using a simplified model of an OH molecule, we assess the regimes in which it is necessary to take account of these fluctuations more explicitly for the accurate prediction of infrared spectra.

This talk is part of the Theory - Chemistry Research Interest Group series.

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