Publications related to How important are the residual nonadiabatic couplings for an accurate simulation of nonadiabatic quantum dynamics in a quasidiabatic representation?

Related publications (28)

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

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

Quantifying the Unknown: Data-Driven Approaches and Applications in Energy Systems

Paul Scharnhorst

In light of the challenges posed by climate change and the goals of the Paris Agreement, electricity generation is shifting to a more renewable and decentralized pattern, while the operation of systems like buildings is increasingly electrified. This calls ...

EPFL2024

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

Iterative removal of sources to model the turbulent electromotive force

Salim Bennouna, Abhijit Bhausaheb Bendre

We describe a novel method to compute the components of dynamo tensors from direct magnetohydrodynamic (MHD) simulations. Our method relies upon an extension and generalization of the standard H & ouml;gbom CLEAN algorithm widely used in radio astronomy to ...

Oxford Univ Press2024

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

Error estimates for SUPG-stabilised Dynamical Low Rank Approximations

Fabio Nobile, Thomas Simon Spencer Trigo Trindade

We perform an error analysis of a fully discretised Streamline Upwind Petrov Galerkin Dynamical Low Rank (SUPG-DLR) method for random time-dependent advection-dominated problems. The time integration scheme has a splitting-like nature, allowing for potenti ...

Springer Nature Switzerland2025

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

Modeling friction and wear using an adaptive discrete-continuum coupling

Manon Eugénie Voisin--Leprince

When two objects slide against each other, wear and friction occur at their interface. The accumulation of wear forms what is commonly referred to as a ``third-body''. Understanding third-body evolution has significant applications in industry, where contr ...

EPFL2024

Gyrokinetic simulations of turbulence in magnetic fusion plasmas using a delta-f PIC scheme with evolving background

Moahan Murugappan

Using the GKEngine code which simulates an electrostatic plasma with adiabatic electron response under a sheared-slab geometry, an attempt at developing a hybrid approach between the delta-f and full-f schemes to describe plasma profiles exhibiting high fl ...

EPFL2024

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

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

State-Based Versus Time-Based Estimation of the Gait Phase for Hip Exoskeletons in Steady and Transient Walking

Auke Ijspeert, Mohamed Bouri, Ali Reza Manzoori

The growing demand for online gait phase (GP) estimation, driven by advancements in exoskeletons and prostheses, has prompted numerous approaches in the literature. Some approaches explicitly use time, while others rely on state variables to estimate the G ...

IEEE2023

Efficient and Accurate Handling of Periodic Flows in Time-Sensitive Networks

Jean-Yves Le Boudec, Seyed Mohammadhossein Tabatabaee

Total Flow Analysis (TFA) is a method for the worst-case analysis of time-sensitive networks. It uses service curve characterizations of the network nodes and arrival curves of flows at their sources; for tractability, the latter are often taken to be line ...

2023

PROBING INTRACELLULAR ELASTICITY WITH MINIMAL-HESSIAN REGISTRATION

Michaël Unser

We propose an image-based elastography method to measure the heterogeneous stiffness inside a cell and its nucleus. It uses a widely accessible setup consisting of plate compression imaged with fluorescence microscopy. Our framework recovers a spatial map ...

IEEE2023

Efficient approximation of cardiac mechanics through reduced-order modeling with deep learning-based operator approximation

Alfio Quarteroni, Andrea Manzoni

Reducing the computational time required by high-fidelity, full-order models (FOMs) for the solution of problems in cardiac mechanics is crucial to allow the translation of patient-specific simulations into clinical practice. Indeed, while FOMs, such as th ...

Wiley2023

Preserving the positivity of the deformation gradient determinant in intergrid interpolation by combining RBFs and SVD: Application to cardiac electromechanics

Alfio Quarteroni, Francesco Regazzoni

The accurate, robust and efficient transfer of the deformation gradient tensor between meshes of different resolution is crucial in cardiac electromechanics simulations. This paper presents a novel method that combines rescaled localized Radial Basis Funct ...

Elsevier Science Sa2023

Distributionally Robust Linear Quadratic Control

Daniel Kuhn, Bahar Taskesen, Cagil Kocyigit

Linear-Quadratic-Gaussian (LQG) control is a fundamental control paradigm that is studied in various fields such as engineering, computer science, economics, and neuroscience. It involves controlling a system with linear dynamics and imperfect observations ...

2023