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A new characterization of sufficient conditions for the Lie-Trotter splitting to cap- ture the numerical invariant measure of nonlinear ergodic Langevin dynamics up to an arbitrary order is discussed. Our characterization relies on backward error analysis ...
Characterizing and predicting the nuclear dynamics of electronically excited molecules is of paramount importance to the understanding of photochemical and photophysical processes in molecules and to the development of new technologies in domains like sola ...
A fully discrete a priori analysis of the finite element heterogenenous multiscale method (FE-HMM) introduced in [A. Abdulle, M. Grote, C. Stohrer, MultiscaleModel. Simul. 2014] for the wave equation with highly oscillatory coefficients over long time is p ...
Ab initio molecular electronic structure computations of thiophene-based compounds constitute an active field of research prompted by the growing interest in low-cost materials for organic electronic devices. In particular, the modeling of electronically e ...
Initial value representations are constructed to avoid the search for trajectories that are only defined in semiclassical approximations by their boundary conditions. We show how to incorporate these procedures within the full Weyl representation, so that ...
The Batchelor vortex1 is a slowly developing asymptotic solution of the flow of a trailing line vortex. This flow has been comprehensively studied in its parallel approximation. In particular, the convective/absolute nature of the instability has been inve ...
We generalise the recently developed phase integration method (PIM) to obtain a computable approximation of the Kubo expression for quantum time correlation functions. Our scheme combines exact sampling of the quantum thermal density with classical dynamic ...
An efficient method for computing the Landauer-Buttiker conductance of an open quantum system within DFT + U is presented. The Hubbard potential is included in electronic-structure and transport calculations as a simple renormalization of the nonlocal pseu ...
In this thesis we investigate in the semiclassical approximation how unconventional magnetic ordering, that is magnetic ordering which is not predicted at the classical level, emerges in a variety of frustrated models of quantum magnetism. The first part o ...
We introduce closed-form transition density expansions for multivariate affine jump-diffusion processes. The expansions rely on a general approximation theory which we develop in weighted Hilbert spaces for random variables which possess all polynomial mom ...
