Publications associées à How to Find Molecules with Long-lasting Charge Migration?

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...

EPFL2024

Learning Sparse Graphons And The Generalized Kesten-Stigum Threshold

Emmanuel Abbé

The problem of learning graphons has attracted considerable attention across several scientific communities, with significant progress over the re-cent years in sparser regimes. Yet, the current techniques still require diverg-ing degrees in order to succe ...

INST MATHEMATICAL STATISTICS-IMS2023

Fast correlation function calculator A high-performance pair-counting toolkit

Cheng Zhao

Context. A novel high-performance exact pair-counting toolkit called fast correlation function calculator (FCFC) is presented.Aims. With the rapid growth of modern cosmological datasets, the evaluation of correlation functions with observational and simula ...

EDP SCIENCES S A2023

Augmented Lagrangian Methods for Provable and Scalable Machine Learning

Mehmet Fatih Sahin

Non-convex constrained optimization problems have become a powerful framework for modeling a wide range of machine learning problems, with applications in k-means clustering, large- scale semidefinite programs (SDPs), and various other tasks. As the perfor ...

EPFL2023

Fast Parallel Algorithms for Enumeration of Simple, Temporal, and Hop-Constrained Cycles

Paolo Ienne, Kubilay Atasu, Jovan Blanusa

Finding cycles in directed graphs enables important applications in various domains such as finance, biology, chemistry, and network science. However, as the size of graph datasets continues to grow, it becomes increasingly difficult to discover cycles wit ...

arXiv2023

Bayesian reconstruction of memories stored in neural networks from their connectivity

Florent Gérard Krzakala, Lenka Zdeborová

The advent of comprehensive synaptic wiring diagrams of large neural circuits has created the field of connectomics and given rise to a number of open research questions. One such question is whether it is possible to reconstruct the information stored in ...

2023

Practical Compilation of Quantum Programs

Bruno Schmitt Antunes

It's been a little more than 40 years since researchers first suggested exploiting quantum physics to build more powerful computers. During this time, we have seen the development of many quantum algorithms and significant technological advances to make th ...

EPFL2022

Search for long-lasting electronic coherence using on-the-fly ab initio semiclassical dynamics

Jiri Vanicek, Nikolay Golubev, Alan Scheidegger

Using a combination of high-level ab initio electronic structure methods with efficient on-the-fly semiclassical evaluation of nuclear dynamics, we performed a massive scan of small polyatomic molecules searching for a long-lasting oscillatory dynamics of ...

AIP Publishing2022

Safety Verification for Urban Air Mobility Scheduling

Nils Gustav Nilsson

In Urban Air Mobility (UAM) networks, takeoff and landing sites, called vertiports, are likely to experience intermittent closures due to, e.g., adverse weather. For safety, it will be required that all in-transit Urban Air Vehicles (UAVs) in a UAM network ...

ELSEVIER2022

Formula Normalizations in Verification

Viktor Kuncak, Mario Bucev, Simon Guilloud, Dragana Milovancevic

We propose a new approach for normalization and simplification of logical formulas. Our approach is based on algorithms for lattice-like structures. Specifically, we present two efficient algorithms for computing a normal form and deciding the word problem ...

2023

Variational Methods For Continuous-Domain Inverse Problems: the Quest for the Sparsest Solution

Thomas Jean Debarre

The goal of this thesis is to study continuous-domain inverse problems for the reconstruction of sparse signals and to develop efficient algorithms to solve such problems computationally. The task is to recover a signal of interest as a continuous function ...

EPFL2022

Core-Valence Attosecond Transient Absorption Spectroscopy of Polyatomic Molecules

Jiri Vanicek, Nikolay Golubev

Tracing ultrafast processes induced by interaction of light with matter is often very challenging. In molecular systems, the initially created electronic coherence becomes damped by the slow nuclear rearrangement on a femtosecond timescale which makes real ...

2021

An efficient quantum algorithm for the time evolution of parameterized circuits

Giuseppe Carleo, Filippo Vicentini, Stefano Barison

We introduce a novel hybrid algorithm to simulate the real-time evolution of quantum systems using parameterized quantum circuits. The method, named "projected - Variational Quantum Dynamics" (p-VQD) realizes an iterative, global projection of the exact ti ...

VEREIN FORDERUNG OPEN ACCESS PUBLIZIERENS QUANTENWISSENSCHAF2021

Sparsest piecewise-linear regression of one-dimensional data

Michaël Unser, Julien René Pierre Fageot, Thomas Jean Debarre, Quentin Alain Denoyelle

We study the problem of one-dimensional regression of data points with total-variation (TV) regularization (in the sense of measures) on the second derivative, which is known to promote piecewise-linear solutions with few knots. While there are efficient a ...

Elsevier2021

Ultrafast Photoelectron and Optical Spectroscopies of Photoinduced Processes in Molecular Systems in Solution

Luca Longetti

Investigating molecular excitations with femtosecond time resolution is of pivotal importance to understand the out-of-equilibrium processes taking place in molecular systems upon light absorption. The photochemistry of solvated species is heavily determin ...

EPFL2020

Recursive blocked algorithms for linear systems with Kronecker product structure

Daniel Kressner

Recursive blocked algorithms have proven to be highly efficient at the numerical solution of the Sylvester matrix equation and its generalizations. In this work, we show that these algorithms extend in a seamless fashion to higher-dimensional variants of g ...

SPRINGER2020

Colloidal-ALD-Grown Core/Shell CdSe/CdS Nanoplatelets as Seen by DNP Enhanced PASS-PIETA NMR Spectroscopy

David Lyndon Emsley, Brennan James Walder, Laura Piveteau

Ligand exchange and CdS shell growth onto colloidal CdSe nanoplatelets (NPLs) using colloidal atomic layer deposition (c-ALD) were investigated by solid-state nuclear magnetic resonance (NMR) experiments, in particular, dynamic nuclear polarization (DNP) e ...

2020

Local approximation of the Maximum Cut in regular graphs

Etienne Michel François Bamas

This paper is devoted to the distributed complexity of finding an approximation of the maximum cut (MAXCUT) in graphs. A classical algorithm consists in letting each vertex choose its side of the cut uniformly at random. This does not require any communica ...

ELSEVIER2020

Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints

Arthur César Pinon, David Lyndon Emsley, Albert Hofstetter, Federico Maria Paruzzo, Martins Balodis

NMR-based crystallography approaches involving the combination of crystal structure prediction methods, ab initio calculated chemical shifts and solid-state NMR experiments are powerful methods for crystal structure determination of microcrystalline powder ...

2019

Particle number control for direct simulation Monte-Carlo methodology using kernel estimates

Mohammadhossein Gorji

The efficiency of stochastic particle schemes for large scale simulations relies on the ability to preserve a uniform distribution of particles in the whole physical domain. While simple particle split and merge algorithms have been considered previously, ...

2019