Browsing Faculty of Arts and Sciences by Keyword "Fourier transforms"
Now showing items 1-3 of 3
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A Correlated-Polaron Electronic Propagator: Open Electronic Dynamics beyond the Born-Oppenheimer Approximation
(American Institute of Physics, 2012)In this work, we develop an approach to treat correlated many-electron dynamics, dressed by the presence of a finite-temperature harmonic bath. Our theory combines a small polaron transformation with the second-order ... -
Fighting the Curse of Dimensionality in First-Principles Semiclassical Calculations: Non-Local Reference States for Large Number of Dimensions
(American Institute of Physics, 2011)Semiclassical methods face numerical challenges as the dimensionality of the system increases. In the general context of the theory of differential equations, this is known as the “curse of dimensionality.” In the present ... -
On the Alternatives for Bath Correlators and Spectral Densities from Mixed Quantum-Classical Simulations
(American Institute of Physics, 2012)We investigate on the procedure of extracting a “spectral density” from mixed QM/MM calculations and employing it in open quantum systems models. In particular, we study the connection between the energy gap correlation ...