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À propos de : An Adiabatic Linearized Path Integral Approach for Quantum Time-Correlation FunctionsII: A Cumulant Expansion Method for Improving Convergence        

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  • An Adiabatic Linearized Path Integral Approach for Quantum Time-Correlation FunctionsII: A Cumulant Expansion Method for Improving Convergence
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  • Linearized mixed quantum-classical simulations are a promising approach for calculating time-correlationfunctions. At the moment, however, they suffer from some numerical problems that may compromise theirefficiency and reliability in applications to realistic condensed-phase systems. In this paper, we present amethod that improves upon the convergence properties of the standard algorithm for linearized calculationsby implementing a cumulant expansion of the relevant averages. The effectiveness of the new approach istested by applying it to the challenging computation of the diffusion of an excess electron in a metal−moltensalt solution.
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