Publications associées à Multi space reduced basis preconditioners for large-scale parametrized PDEs

SPACE-TIME REDUCED BASIS METHODS FOR PARAMETRIZED UNSTEADY STOKES EQUATIONS

Simone Deparis, Riccardo Tenderini, Nicholas Mueller

In this work, we analyze space-time reduced basis methods for the efficient numerical simulation of haemodynamics in arteries. The classical formulation of the reduced basis (RB) method features dimensionality reduction in space, while finite difference sc ...

Siam Publications2024

SPEEDING UP KRYLOV SUBSPACE METHODS FOR COMPUTING f(A)b VIA RANDOMIZATION

Daniel Kressner, Alice Cortinovis

This work is concerned with the computation of the action of a matrix function f(A), such as the matrix exponential or the matrix square root, on a vector b. For a general matrix A, this can be done by computing the compression of A onto a suitable Krylov ...

Siam Publications2024

Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

Second-order Moller-Plesset perturbation theory (MP2) is the most expedient wave function-based method for considering electron correlation in quantum chemical calculations and, as such, provides a cost-effective framework to assess the effects of basis se ...

Amer Chemical Soc2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Non-intrusive data-driven reduced-order modeling for time-dependent parametrized problems

Jan Sickmann Hesthaven, Junming Duan

Reduced-order models are indispensable for multi-query or real-time problems. However, there are still many challenges to constructing efficient ROMs for time-dependent parametrized problems. Using a linear reduced space is inefficient for time-dependent n ...

Academic Press Inc Elsevier Science2023

TimeEvolver: A program for time evolution with improved error bound

Sebastian Zell

We present TimeEvolver, a program for computing time evolution in a generic quantum system. It relies on well-known Krylov subspace techniques to tackle the problem of multiplying the exponential of a large sparse matrix iH, where His the Hamiltonian, with ...

ELSEVIER2022

A smooth basis for atomistic machine learning

Michele Ceriotti, Kevin Kazuki Huguenin-Dumittan, Filippo Bigi

Machine learning frameworks based on correlations of interatomic positions begin with a discretized description of the density of other atoms in the neighborhood of each atom in the system. Symmetry considerations support the use of spherical harmonics to ...

AIP Publishing2022

A Functional Perspective on Information Measures

Amedeo Roberto Esposito

Since the birth of Information Theory, researchers have defined and exploited various information measures, as well as endowed them with operational meanings. Some were born as a "solution to a problem", like Shannon's Entropy and Mutual Information. Other ...

EPFL2022

PDE-Aware Deep Learning for Inverse Problems in Cardiac Electrophysiology

Alfio Quarteroni, Simone Deparis, Stefano Pagani, Riccardo Tenderini

In this work, we present a PDE-aware deep learning model for the numerical solution to the inverse problem of electrocardiography. The model both leverages data availability and exploits the knowledge of a physically based mathematical model, expressed by ...

2022

High-order geometric integrators for nonadiabatic molecular quantum dynamics and their applications to explore conical intersections

Seonghoon Choi

Accurate simulations of molecular quantum dynamics are crucial for understanding numerous natural processes and experimental results. Yet, such high-accuracy simulations are challenging even for relatively simple systems where the Born-Oppenheimer approxim ...

EPFL2022

Unified theory of atom-centered representations and message-passing machine-learning schemes

Michele Ceriotti, Jigyasa Nigam, Guillaume André Jean Fraux, Sergey Pozdnyakov

Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on descriptions of atom-cen ...

AIP Publishing2022

Fermionic wave functions from neural-network constrained hidden states

Giuseppe Carleo

We introduce a systematically improvable family of variational wave functions for the simulation of strongly correlated fermionic systems. This family consists of Slater determinants in an augmented Hilbert space involving “hidden” additional fermionic deg ...

2022

Reduction techniques for PDEs built upon Reduced Basis and Domain Decomposition Methods with applications to hemodynamics

Luca Pegolotti

This thesis focuses on the development and validation of a reduced order technique for cardiovascular simulations. The method is based on the combined use of the Reduced Basis method and a Domain Decomposition approach and can be seen as a particular imple ...

EPFL2021

Robust Differentiable SVD

Pascal Fua, Mathieu Salzmann, Zheng Dang, Yinlin Hu, Wei Wang

Eigendecomposition of symmetric matrices is at the heart of many computer vision algorithms. However, the derivatives of the eigenvectors tend to be numerically unstable, whether using the SVD to compute them analytically or using the Power Iteration (PI) ...

2021

Model order reduction of flow based on a modular geometrical approximation of blood vessels

Simone Deparis, Luca Pegolotti

We are interested in a reduced order method for the efficient simulation of blood flow in arteries. The blood dynamics is modeled by means of the incompressible Navier–Stokes equations. Our algorithm is based on an approximated domain-decomposition of the ...

2021

On the nonlinear Dirichlet-Neumann method and preconditioner for Newton's method

Tommaso Vanzan

The Dirichlet-Neumann (DN) method has been extensively studied for linear partial differential equations, while little attention has been devoted to the nonlinear case. In this paper, we analyze the DN method both as a nonlinear iterative method and as a p ...

Springer-Verlag2023

Complexity analysis of stochastic gradient methods for PDE-constrained optimal control problems with uncertain parameters

Fabio Nobile, Matthieu Claude Martin, Sebastian Krumscheid

We consider the numerical approximation of an optimal control problem for an elliptic Partial Differential Equation (PDE) with random coefficients. Specifically, the control function is a deterministic, distributed forcing term that minimizes the expected ...

2021

An arbitrary-order Cell Method with block-diagonal mass-matrices for the time-dependent 2D Maxwell equations

Bernard Kapidani

We introduce a new numerical method for the time-dependent Maxwell equations on unstructured meshes in two space dimensions. This relies on the introduction of a new mesh, which is the barycentric-dual cellular complex of the starting simplicial mesh, and ...

2021

On Gaussian Process Based Koopman Operators

Colin Neil Jones

Enabling analysis of non-linear systems in linear form, the Koopman operator has been shown to be a powerful tool for system identification and controller design. However, current data-driven methods cannot provide quantification of model uncertainty given ...

ELSEVIER2020

Dictionary Learning for Two-Dimensional Kendall Shapes

Michaël Unser, Virginie Sophie Uhlmann, Julien René Pierre Fageot, Anna You-Lai Song

We propose a novel sparse dictionary learning method for planar shapes in the sense of Kendall, namely configurations of landmarks in the plane considered up to similitudes. Our shape dictionary method provides a good trade-off between algorithmic simplici ...

SIAM PUBLICATIONS2020