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How to Find Molecules with Long-lasting Charge Migration?

Publications associées (30)

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

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

David Lyndon Emsley, Arthur César Pinon, 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