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Challenging ground and excited state problems in the chemistry of common organic chromophores are investigated with state-of-the-art quantum chemical methods. We present a comprehensive excited state molecular dynamics analysis of (a) fundamental building ...
The Loschmidt echo is a measure of quantum irreversibility and is determined by the fidelity amplitude of an imperfect time-reversal protocol. Fidelity amplitude plays an important role both in the foundations of quantum mechanics and its applications, suc ...
Understanding the elementary steps involved in a chemical reaction forms the cornerstone of physical chemistry research. One way to deepen this understanding is by studying chemical and physical processes using linear and nonlinear spectroscopic techniques ...
In this work, we focus on the Dynamical Low Rank (DLR) approximation of PDEs equations with random parameters. This can be interpreted as a reduced basis method, where the approximate solution is expanded in separable form over a set of few deterministic b ...
Optical diffraction tomography relies on solving an inverse scattering problem governed by the wave equation. Classical reconstruction algorithms are based on linear approximations of the forward model (Born or Rytov), which limits their applicability to t ...
A fully discrete a priori analysis of the finite element heterogeneous multiscale method introduced in [A. Abdulle, M. Grote, and C. Stohrer, Multiscale Model. Simul., 12, 2014, pp. 1135-1166] for the wave equation with highly oscillatory coefficients over ...
In this work we discuss the dynamically orthogonal (DO) approximation of time dependent partial differential equations with random data. The approximate solution is expanded at each time instant on a time dependent orthonormal basis in the physical domain ...
In this article, we extend this approximation theory developed in (Bazilevs et al., Math Models Methods Appl Sci 16 (2006), 1031-1090) and (Beirão da Veiga et al., Comput Methods Appl Mech Eng 209-212 (2012), 1-11) to the case when the computational domain ...
The potential energy savings resulting from the cooperative management of community districts, also known as energy hubs, has been widely demonstrated throughout the literature. Various developed predictive control strategies have proven to generate remark ...
Path integral implementation of the quantum instanton approximation currently belongs among the most accurate methods for computing quantum rate constants and kinetic isotope effects, but its use has been limited due to the rather high computational cost. ...