Publications associées à An implicit split-operator algorithm for the nonlinear time-dependent Schrödinger equation

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

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

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

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

Julien Roulet

Many physical and chemical reactions are driven by nonadiabatic processes, which imply the breakdown of the celebrated Born-Oppenheimer approximation. To understand these processes, experimentalists employ spectroscopic techniques. However, the obtained re ...

EPFL2022

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 Prony-based approach for accelerating the lightning electromagnetic fields computation above a perfectly conducting ground

Farhad Rachidi-Haeri, Marcos Rubinstein

Lightning strikes can seriously affect the reliability and availability of electrical infrastructures. The computation of lightning-electromagnetic fields represents one of the most crucial steps in the evaluation of the induced effects; thus, having at di ...

Elsevier2022

TCB-spline-based isogeometric analysis method with high-quality parameterizations

Juan Cao, Xiaodong Wei

Isogeometric analysis (IGA) was introduced to integrate methods for analysis and computer-aided design (CAD) into a unified process. High-quality parameterization of a physical domain plays a crucial role in IGA. However, obtaining high-quality parameteriz ...

ELSEVIER SCIENCE SA2022

Conjugate heat transfer in isolated granular clusters with interstitial fluid using lattice Boltzmann method

Mehrdad Kiani Oshtorjani

The conjugate heat transfer in mixtures of a fluid and single granular clusters is studied in this paper using a novel lattice Boltzmann method (LBM) programmed for parallel computation on the graphics processing unit (GPU). The LBM is validated for heat c ...

PERGAMON-ELSEVIER SCIENCE LTD2022

HIERARCHICAL MARKOV CHAIN MONTE CARLO METHODS FOR BAYESIAN INVERSE PROBLEMS

Juan Pablo Madrigal Cianci

This thesis is devoted to the construction, analysis, and implementation of two types of hierarchical Markov Chain Monte Carlo (MCMC) methods for the solution of large-scale Bayesian Inverse Problems (BIP). The first hierarchical method we present is base ...

EPFL2022

Time-reversible and norm-conserving high-order integrators for the nonlinear time-dependent Schrödinger equation: Application to local control theory

Jiri Vanicek, Julien Roulet

The explicit split-operator algorithm has been extensively used for solving not only linear but also nonlinear time-dependent Schrödinger equations. When applied to the nonlinear Gross–Pitaevskii equation, the method remains time-reversible, norm-conservin ...

2021

High-order geometric integrators for representation-free Ehrenfest dynamics

Jiri Vanicek, Seonghoon Choi

Ehrenfest dynamics is a useful approximation for ab initio mixed quantum-classical molecular dynamics that can treat electronically nonadiabatic effects. Although a severe approximation to the exact solution of the molecular time-dependent Schrödinger equa ...

2021

Analytical Expressions for Lightning Electromagnetic Fields With Arbitrary Channel-Base Current. Part II: Validation and Computational Performance

Farhad Rachidi-Haeri, Marcos Rubinstein

This article provides the implementation procedure, the validation, and some considerations on the computational efforts of the analytical expressions developed for the lightning electromagnetic fields presented in the companion paper. The validation is pr ...

2021

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

Jiri Vanicek, Seonghoon Choi

Diabatization of the molecular Hamiltonian is a standard approach to remove the singularities of nonadiabatic couplings at conical intersections of adiabatic potential energy surfaces. In general, it is impossible to eliminate the nonadiabatic couplings en ...

2021

Numerical Methods for First and Second Order Fully Nonlinear Partial Differential Equations

Dimitrios Gourzoulidis

This thesis focuses on the numerical analysis of partial differential equations (PDEs) with an emphasis on first and second-order fully nonlinear PDEs. The main goal is the design of numerical methods to solve a variety of equations such as orthogonal maps ...

EPFL2021

The art of simulating the early universe. Part I. Integration techniques and canonical cases

Adrien Florio, Wessel Valkenburg, Daniel Garcia Figueroa, Francisco Torrenti

We present a comprehensive discussion on lattice techniques for the simulation of scalar and gauge field dynamics in an expanding universe. After reviewing the continuum formulation of scalar and gauge field interactions in Minkowski and FLRW backgrounds, ...

2021

Nonlinear study on a rigid rotor supported by herringbone grooved gas bearings: Theory and validation

Jürg Alexander Schiffmann, Patrick Hubert Wagner, Philipp Kaspar Bättig, Wanhui Liu

The nonlinear behavior of a rigid rotor supported by herringbone grooved journal gas bearings (HGJBs) was investigated in this study. The two-dimensional narrow groove theory (2D-NGT) was adopted to model the HGJBs. A set of integrated rotor-bearing state ...

2021

Probabilistic and Bayesian methods for uncertainty quantification of deterministic and stochastic differential equations

Giacomo Garegnani

In this thesis we explore uncertainty quantification of forward and inverse problems involving differential equations. Differential equations are widely employed for modeling natural and social phenomena, with applications in engineering, chemistry, meteor ...

EPFL2021