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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 ...
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 ...
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 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 ...
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. ...
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 ...
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 ...
The critical path approximation ('CPA') is integrated with a lattice-based approach to percolation to provide a model for conductivity in nanofiber-based composites. Our treatment incorporates a recent estimate for the anisotropy in tunneling-based conduct ...
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 ...