Exact Simulations of Electron-Phonon Dynamics: Direct and Iterative Projection Approaches for Removing Instabilities

Ian Dunn, Columbia University

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The hierarchical equations of motion (HEOM) provide an exact approach for computing the reduced dynamics of a quantum system linearly coupled to a bath. We have found that HEOM contains temperature-dependent instabilities that grow exponentially in time. In the case of continuous-bath models, these instabilities may be delayed to later times by increasing the hierarchy dimension. However, for systems coupled to discrete, nondispersive modes, increasing the hierarchy dimension does little to alleviate the problem. We show that these instabilities also can be removed completely at a potentially much lower cost via projection onto the space of stable eigenmodes. Furthermore, we find that for discrete-bath models at zero temperature, the remaining projected dynamics computed with few hierarchy levels are essentially identical to the exact dynamics that otherwise might require an intractably large number of hierarchy levels for convergence. Recognizing that computation of the eigenmodes might be prohibitive, e.g., for large or strongly coupled models, we present a Prony filtration algorithm that may be useful as an alternative for accomplishing this projection when diagonalization is too costly. We present results demonstrating the efficacy of HEOM projected via diagonalization and Prony filtration.

Abstract Author(s): Ian S. Dunn, Roel Tempelaar, David R. Reichman