Publications associées à Potentiel quantique

Revealing higher-order light and matter energy exchanges using quantum trajectories in ultrastrong coupling

The dynamics of open quantum systems is often modeled using master equations, which describe the expected outcome of an experiment (i.e., the average over many realizations of the same dynamics). Quantum trajectories, instead, model the outcome of ideal si ...

AMER PHYSICAL SOC2022

Engineering and characterizing nonclassical states of light in quantum optical networks

Kilian Robert Seibold

The exploration of open quantum many-body systems -systems of microscopic size exhibiting quantum coherence and interacting with their surrounding- has emerged as a key research area over the last years. The recent advances in controlling and preserving qu ...

EPFL2022

Simulating the ghost: quantum dynamics of the solvated electron

Michele Ceriotti, Venkat Kapil, Piero Gasparotto, Jinggang Lan

The nature of the bulk hydrated electron has been a challenge for both experiment and theory due to its short lifetime and high reactivity, and the need for a high-level of electronic structure theory to achieve predictive accuracy. The lack of a classical ...

Nature Research2021

Superexchange mechanism and quantum many body excitations in the archetypal di-Cu oxo-bridge

Edward Baxter Linscott, Cédric Weber

The hemocyanin protein binds and transports molecular oxygen via two copper atoms at its core. The singlet state of the Cu2O2 core is thought to be stabilised by a superexchange pathway, but detailed in situ computational analysis is complicated by the mul ...

NATURE PUBLISHING GROUP2020

On-the-Fly ab initio Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules Reveals a Simple Mechanism of Decoherence

Jiri Vanicek, Tomislav Begusic, Nikolay Golubev

Irradiation of a molecular system by an intense laser field can trigger dynamics of both electronic and nuclear subsystems. The lighter electrons usually move on much faster, attosecond timescale but the slow nuclear rearrangement damps ultrafast electroni ...

2020

Excitonic Emission of Monolayer Semiconductors Near-Field Coupled to High-Q Microresonators

Tobias Kippenberg, Clément Christian Javerzac-Galy, Ryan Daniel Schilling, Sina Khorasani, Nicolas Piro Mastracchio, Anshuman Kumar

We present quantum yield measurements of single layer WSe2 (1L-WSe2) integrated with high-Q (Q > 106) optical microdisk cavities, using an efficient (η > 90%) near-field coupling scheme based on a tapered optical fiber. Coupling of the excitonic emission i ...

American Chemical Society (ACS)2018

Intrinsic structure of pentapeptide Leu-enkephalin: geometry optimization and validation by comparison of VSCF-PT2 calculations with cold ion spectroscopy

Oleg Boyarkine, Vladimir Kopysov, Aleksandr Pereverzev, Robert Benny Gerber

The intrinsic structure of an opioid peptide [Ala2, Leu5]-leucine enkephalin (ALE) has been investigated using first-principles based vibrational self-consistent field (VSCF) theory and cold ion spectroscopy. IR-UV double resonance spectroscopy revealed th ...

2018

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

Machine learning unifies the modeling of materials and molecules

Michele Ceriotti, Sandip De

Determining the stability ofmolecules and condensed phases is the cornerstone of atomisticmodeling, underpinning our understanding of chemical andmaterials properties and transformations. We show that amachine-learningmodel, based on a local description of ...

Amer Assoc Advancement Science2017

Optospintronics in Graphene via Proximity Coupling

Andras Kis, Oriol López Sánchez, Ahmet Avsar, Dmitrii Unuchek

The observation of micrometer size spin relaxation makes graphene a promising material for applications in spintronics requiring long-distance spin communication. However, spin dependent scatterings at the contact/graphene interfaces affect the spin inject ...

American Chemical Society2017

Nuclear Quantum Effects in H+ and OH- Diffusion along Confined Water Wires

Michele Ceriotti, Mariana Rossi Carvalho

The diffusion of protons and hydroxide ions along water wires provides an efficient mechanism for charge transport that is exploited by biological membrane channels and shows promise for technological applications such as fuel cells. However, what is lacki ...

Amer Chemical Soc2016

Nonlocal electromagnetic response of graphene nanostructures

Julien Perruisseau-Carrier, Michele Tamagnone

Nonlocal electromagnetic effects of graphene arise from its naturally dispersive dielectric response. We present semianalytical solutions of nonlocal Maxwell's equations for graphene nanoribbon arrays with features around 100 nm, where we found prominent d ...

Amer Physical Soc2015

Remote macroscopic entanglement on a photonic crystal architecture

Vincenzo Savona, Hugo Pierre Alexandre Flayac, Momchil Minkov

The outstanding progress in nanostructure fabrication and cooling technologies allows what was unthinkable a few decades ago: bringing single-mode mechanical vibrations to the quantum regime. The coupling between photon and phonon excitations is a natural ...

American Physical Society2015

Electronic Structure of Graphene and Topological Insulators : Frequency and Time-domain Perspectives

Jens Christian Johannsen

The study of the electronic band structure of solids is a central task in materials science. Indeed, knowing a material's band structure is key to an understanding of its macroscopic electronic properties. In recent years, a new class of materials has emer ...

EPFL2015

Nonadiabatic Molecular Dynamics Based on Trajectories

Ivano Tavernelli, Basile Curchod, Marine Eva Fedora Bouduban

Performing molecular dynamics in electronically excited states requires the inclusion of nonadiabatic effects to properly describe phenomena beyond the Born-Oppenheimer approximation. This article provides a survey of selected nonadiabatic methods based on ...

MDPI AG2014

Study of the Redox Properties of Singlet and Triplet Tris(2,2 '-bipyridine)ruthenium(II) ([Ru(bpy)(3)](2+)) in Aqueous Solution by Full Quantum and Mixed Quantum/Classical Molecular Dynamics Simulations

Ursula Röthlisberger, Ivano Tavernelli, Polydefkis Diamantis, Jérôme Florian Gonthier

The oxidation of ground-state (singlet) and triplet Ru(bpy)(3) were studied by full quantum-mechanical (QM) and mixed quantum/classical (QM/MM) molecular dynamics simulations. Both approaches provide reliable results for the redox potentials of the t ...

2014

Ab initio-driven trajectory-based nuclear quantum dynamics in phase space

Ivano Tavernelli

We derive a Bohmian trajectory-based quantum dynamics approach for the calculation of adiabatic and nonadiabatic quantum effects in ab initio on-the-fly molecular dynamics simulations. The method is designed for calculations in the full, unconstrained, pha ...

Amer Physical Soc2013

A Classical and Quantum Trajectory Description of Nonadiabatic Dynamics within Time-Dependent Density Functional Theory

Basile Curchod

Characterizing and predicting the nuclear dynamics of electronically excited molecules is of paramount importance to the understanding of photochemical and photophysical processes in molecules and to the development of new technologies in domains like sola ...

EPFL2013

Systematic approach to thermal leptogenesis

Tibor Frossard

In this work we study thermal leptogenesis using nonequilibrium quantum field theory. Starting from fundamental equations for correlators of the quantum fields we describe the steps necessary to obtain quantum-kinetic equations for quasiparticles. These ca ...

American Physical Society2013

Hyperbolic spin vortices and textures in exciton-polariton condensates

Benoît Marie Joseph Deveaud, Francesco Manni

From cosmology to the microscopic scales of the quantum world, the study of topological excitations is essential for the understanding of phase conformation and phase transitions. Quantum fluids are convenient systems to investigate topological entities be ...

Nature Publishing Group2013