Publications associées à Approximation BKW

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

Low-Rank Tensor Methods for High-Dimensional Problems

Christoph Max Strössner

In this thesis, we propose and analyze novel numerical algorithms for solving three different high-dimensional problems involving tensors. The commonality of these problems is that the tensors can potentially be well approximated in low-rank formats. Ident ...

EPFL2023

Effect of a temperature gradient on the screening properties of ionic fluids

Andrea Grisafi, Federico Grasselli

The electrostatic screening properties of ionic fluids are of paramount importance in countless physical processes. Yet the screening behavior of ionic conductors out of thermal equilibrium has to date mainly been studied in the context of thermoelectric p ...

AMER PHYSICAL SOC2023

Identifying Large Charge operators

Riccardo Rattazzi, Alexander Monin, Gil Badel

The Large Charge sector of Conformal Field Theory (CFT) can generically be described through a semiclassical expansion around a superfluid background. In this work, focussing on U(1) invariant Wilson-Fisher fixed points, we study the spectrum of spinning l ...

Springer Nature2023

Influence of static correlation on the magnon dynamics of an itinerant ferromagnet with competing exchange interactions: First-principles study of MnBi

Henrik Moodysson Rønnow, Thorbjørn Skovhus

We present first-principles calculations of the dynamic susceptibility in strained and doped ferromagnetic MnBi using time-dependent density functional theory. In spite of being a metal, MnBi exhibits signatures of strong correlation and a proper descripti ...

AMER PHYSICAL SOC2022

Normalized Gaussian path integrals

Giulio Corazza

Path integrals play a crucial role in describing the dynamics of physical systems subject to classical or quantum noise. In fact, when correctly normalized, they express the probability of transition between two states of the system. In this work, we show ...

AMER PHYSICAL SOC2020

Semiclassical analysis of the quantum instanton approximation

Jiri Vanicek, Christophe Louis Joseph Jean-Luc Vaillant

We explore the relation between the quantum and semiclassical instanton approximations for the reaction rate constant. From the quantum instanton expression, we analyze the contributions to the rate constant in terms of minimum-action paths and find that t ...

2019

Geometric Integrators for Nonadiabatic Molecular Quantum Dynamics Induced by the Interaction with the Electromagnetic Field

Aurélien Kevin Fabrice Patoz

Understanding the elementary steps involved in a chemical reaction forms the cornerstone of physical chemistry research. One way to deepen this understanding is by studying chemical and physical processes using linear and nonlinear spectroscopic techniques ...

EPFL2017

Quantifying Electronic Phenomena in Organic Chromophores

Antonio Prlj

Challenging ground and excited state problems in the chemistry of common organic chromophores are investigated with state-of-the-art quantum chemical methods. We present a comprehensive excited state molecular dynamics analysis of (a) fundamental building ...

EPFL2017

Dynamical Low Rank approximation of PDEs with random parameters

Eleonora Musharbash

In this work, we focus on the Dynamical Low Rank (DLR) approximation of PDEs equations with random parameters. This can be interpreted as a reduced basis method, where the approximate solution is expanded in separable form over a set of few deterministic b ...

EPFL2017