Publications associées à Efficient geometric integrators for nonadiabatic quantum dynamics. I. The adiabatic representation

Publications associées (30)

High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...

EPFL2024

From low-rank retractions to dynamical low-rank approximation and back

Daniel Kressner, Axel Elie Joseph Séguin, Gianluca Ceruti

In algorithms for solving optimization problems constrained to a smooth manifold, retractions are a well-established tool to ensure that the iterates stay on the manifold. More recently, it has been demonstrated that retractions are a useful concept for ot ...

Springer2024

Applications of the thawed Gaussian approximation to electronic spectroscopy

Eriks Kletnieks

The exploration of electronically excited states and the study of diverse photochemical and photophysical processes are the main goals of molecular electronic spectroscopy. Exact quantum-mechanical simulation of such experiments is, however, beyond current ...

EPFL2024

Residual-based attention in physics-informed neural networks

Nikolaos Stergiopoulos, Sokratis Anagnostopoulos

Driven by the need for more efficient and seamless integration of physical models and data, physics -informed neural networks (PINNs) have seen a surge of interest in recent years. However, ensuring the reliability of their convergence and accuracy remains ...

Elsevier Science Sa2024

Estimation of the bar stress based on crack width measurements in reinforced concrete structures

Aurelio Muttoni, Enrique Corres Sojo

Estimating the stress of reinforcing bars and its variations in service conditions can be useful to determine the reserve capacity of structures or to assess the risk of fatigue in the reinforcement. This paper investigates the use crack width measurements ...

Ernst & Sohn2024

The time-domain Cartesian multipole expansion of electromagnetic fields

Emanuela Radici, Farhad Rachidi-Haeri, Marcos Rubinstein, Nicolas Mora Parra, Elias Per Joachim Le Boudec

Time-domain solutions of Maxwell’s equations in homogeneous and isotropic media are paramount to studying transient or broadband phenomena. However, analytical solutions are generally unavailable for practical applications, while numerical solutions are co ...

Nature Publishing Group2024

Pseudo-Three-Dimensional Analytical Model of Linear Induction Motors for High-Speed Applications

Mario Paolone, André Hodder, Simone Rametti, Lucien André Félicien Pierrejean

Literature on linear induction motors (LIMs) has proposed several approaches to model the behavior of such devices for different applications. In terms of accuracy and fidelity, field analysis-based models are the most relevant. Closed-form or numerical so ...

2024

A Streamline Upwind Petrov-Galerkin Reduced Order Method for Advection-Dominated Partial Differential Equations Under Optimal Control

Gianluigi Rozza, Fabio Zoccolan

In this paper we will consider distributed Linear-Quadratic Optimal Control Problems dealing with Advection-Diffusion PDEs for high values of the Peclet number. In this situation, computational instabilities occur, both for steady and unsteady cases. A Str ...

Walter De Gruyter Gmbh2024

SPACE-TIME REDUCED BASIS METHODS FOR PARAMETRIZED UNSTEADY STOKES EQUATIONS

Simone Deparis, Riccardo Tenderini

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

A Reduced Order Model for Domain Decompositions with Non-conforming Interfaces

Alfio Quarteroni, Andrea Manzoni

In this paper, we propose a reduced-order modeling strategy for two-way Dirichlet-Neumann parametric coupled problems solved with domain-decomposition (DD) sub-structuring methods. We split the original coupled differential problem into two sub-problems wi ...

Springer/Plenum Publishers2024

Large-cage occupation and quantum dynamics of hydrogen molecules in sII clathrate hydrates

Richard Gaal, Livia Eleonora Bove Kado, Umbertoluca Ranieri

Hydrogen clathrate hydrates are ice-like crystalline substances in which hydrogen molecules are trapped inside polyhedral cages formed by the water molecules. Small cages can host only a single H-2 molecule, while each large cage can be occupied by up to f ...

Aip Publishing2024

Automated all-functionals infrared and Raman spectra

Nicola Marzari, Lorenzo Bastonero

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

Nature Portfolio2024

Anomalous dissipation and other non-smooth phenomena in fluids

Massimo Sorella

The thesis is dedicated to the study of two main partial differential equations (PDEs) in fluid dynamics: the Navier-Stokes equations, which describe the motion of incompressible fluids, and the transport equation with divergence-free velocity fields, whic ...

EPFL2024

Learning the intrinsic dynamics of spatio-temporal processes through Latent Dynamics Networks

Alfio Quarteroni, Francesco Regazzoni, Stefano Pagani

Predicting the evolution of systems with spatio-temporal dynamics in response to external stimuli is essential for scientific progress. Traditional equations-based approaches leverage first principles through the numerical approximation of differential equ ...

Nature Portfolio2024

High-order geometric integrators for the variational Gaussian approximation

Jiri Vanicek, Roya Moghaddasi Fereidani

Among the single-trajectory Gaussian-based methods for solving the time-dependent Schrödinger equation, the variational Gaussian approximation is the most accurate one. In contrast to Heller’s original thawed Gaussian approximation, it is symplectic, conse ...

2023

Retraction-based numerical methods for continuation, interpolation and time integration on manifolds

Axel Elie Joseph Séguin

The goal of this thesis is the development and the analysis of numerical methods for problems where the unknown is a curve on a smooth manifold. In particular, the thesis is structured around the three following problems: homotopy continuation, curve inter ...

EPFL2023

On the fast assemblage of finite element matrices with application to nonlinear heat transfer problems

Yannis Dirk Voet

The finite element method is a well-established method for the numerical solution of partial differential equations (PDEs), both linear and nonlinear. However, the repeated re -assemblage of finite element matrices for nonlinear PDEs is frequently pointed ...

ELSEVIER SCIENCE INC2023

High order geometric methods with splines: fast solution with explicit time-stepping for Maxwell equations

Rafael Vazquez Hernandez, Bernard Kapidani

We introduce a high-order spline geometric approach for the initial boundary value problem for Maxwell's equations. The method is geometric in the sense that it discretizes in structure preserving fashion the two de Rham sequences of differential forms inv ...

2023

Adaptive Symplectic Model Order Reduction Of Parametric Particle-Based Vlasov-Poisson Equation

Jan Sickmann Hesthaven, Cecilia Pagliantini, Nicolò Ripamonti

. High-resolution simulations of particle-based kinetic plasma models typically require a high number of particles and thus often become computationally intractable. This is exacerbated in multi-query simulations, where the problem depends on a set of para ...

AMER MATHEMATICAL SOC2023

Tensor approximation of the self-diffusion matrix of tagged particle processes

Christoph Max Strössner

The objective of this paper is to investigate a new numerical method for the approximation of the self-diffusion matrix of a tagged particle process defined on a grid. While standard numerical methods make use of long-time averages of empirical means of de ...

ACADEMIC PRESS INC ELSEVIER SCIENCE2023