Publications associées à Efficient geometric integrators for the linear and nonlinear time-dependent Schrödinger equation

Publications associées (36)

Simulating Interacting Quantum Systems with Near-Term Quantum Computers

In less than a century, electronic computers have become essential to everyday life and have transformed scientific research. Their use in solving scientific problems has integrated theoretical and experimental approaches, often blurring the lines between ...

EPFL2025

Time-Dependent Deformation of Sandstone due to Chemical Corrosion: An Investigation Using the Heterogeneous Grain-Based Phase-Field Method

Alexandra Roma Larisa Kushnir

Fractures are diverse geological features. Despite extensive research on their varied geometries and growth mechanisms, there has been relatively little focus on how acid-rock interactions, such as reactive transport and precipitation, influence crack grow ...

SPRINGER WIEN2025

The Chemical Nature of the Oxide Directs the Stability and Reactivity of Copper|Oxide Interfaces in the Electrochemical CO2 Reduction Reaction

Raffaella Buonsanti, Petru Pasquale Albertini, Jari Leemans, Coline Marie Agathe Boulanger, Krishna Kumar

Understanding the impact of composition and interfaces between metals and oxides is a goal of interest for many chemical reactions. Herein, we propose a framework to map correlations between the electrochemical behavior of the oxide and the stability and r ...

American Chemical Society (ACS)2025

Search for ηc (2S) →p p ¯ K+K- and measurement of χcJ →p p ¯ K+K- in ψ (3686) radiative decays

Yunxuan Song

A search for ηc(2S)→pp¯K+K-, together with measurement of branching fractions of χcJ(J=0,1,2)→pp¯K+K- in the ψ(3686)→γηc(2S) and the ψ(3686)→γχcJ radiative decays, is performed with (2712.4±14.3)×106 ψ(3686) events collected with the BESIII detector at the ...

2025

Speciation-dependent molecular mechanism of electron transfer from the c-type cytochrome MtrC to U(VI)-ligand complexes

Rizlan Bernier-Latmani, Luciano Andres Abriata, Karin Lederballe Meibom, Margaux Camille Andréa Molinas

Members of the Shewanella genus transfer electrons to metal and actinide electron acceptors such as hexavalent uranium, U(VI), via c-type cytochromes. The intracellular mechanism of electron transfer is well studied but the delivery of electrons to externa ...

2025

Self-congruent point in critical matrix product states: An effective field theory for finite-entanglement scaling

Andreas Martin Läuchli Herzig

We set up an effective field theory formulation for the renormalization flow of matrix product states (MPS) with finite bond dimension, focusing on systems exhibiting finite-entanglement scaling close to a conformally invariant critical fixed point. We sho ...

2025

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

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

Roya Moghaddasi Fereidani

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

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

Adaptive Finite Elements with Large Aspect Ratio. Application to Aluminium Electrolysis

Paride Passelli

The goal of this work is to use anisotropic adaptive finite elements for the numerical simulation of aluminium electrolysis. The anisotropic adaptive criteria are based on a posteriori error estimates derived for simplified problems. First, we consider an ...

EPFL2024

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

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

Roger F. Harrington and the Method of Moments: Part 2: Electrodynamics

Juan Ramon Mosig

The method of moments (MOM), as introduced by Roger F. Harrington more than 50 years ago, is reviewed in the context of the classic potential integral equation (IE) formulations applied to both electrostatic (part 1) and electrodynamic or full-wave problem ...

Ieee-Inst Electrical Electronics Engineers Inc2024

Roger F. Harrington and the Method of Moments: Part 1: Electrostatics

Juan Ramon Mosig

The method of moments (MOM), as introduced by R. F. Harrington more than 50 years ago, is reviewed in the context of the classic potential integral equation (PIE) formulations applied to both electrostatic (part 1) and electrodynamic, or full-wave, problem ...

Ieee-Inst Electrical Electronics Engineers Inc2024

A cut-cell method for the numerical simulation of 3D multiphase flows with strong interfacial effects

Marco Picasso, Alexandre Caboussat, Alexandre Masserey, Julien Hess

We present a numerical model for the approximation of multiphase flows with free surfaces and strong interfacial effects. The model relies on the multiphase incompressible Navier-Stokes equations, and includes surface tension effects on the interfaces betw ...

Academic Press Inc Elsevier Science2024

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

Analytical Model of Single-Sided Linear Induction Motors for High-Speed Applications

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

This article describes a field-based analytical model of single-sided linear induction motors (SLIMs) that explicitly considers the following effects altogether: finite motor length, magnetomotive force mmf space harmonics, slot effect, edge effect, and ta ...

IEEE2024

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

Error assessment of an adaptive finite elements-neural networks method for an elliptic parametric PDE

Maude Girardin, Marco Picasso, Alexandre Caboussat

We present a finite elements-neural network approach for the numerical approximation of parametric partial differential equations. The algorithm generates training data from finite element simulations, and uses a data -driven (supervised) feedforward neura ...

Elsevier Science Sa2024