115 citations · 273 across the 10 of their papers we have counts for
11 papers
Probing the partition function for temperature-dependent potentials with nested sampling
Lune Maillard, Philippe Depondt, Fabio Finocchi +4
Thermodynamic properties can be in principle derived from the partition function, which, in many-atom systems, is hard to evaluate as it involves a sum on the accessible microscopi…
When Quantum Fluctuations Meet Structural Instabilities: The Isotope- and Pressure-Induced Phase Transition in the Quantum Paraelectric NaOH
Sofiane Schaack, Etienne Mangaud, Erika Fallacara +3
Anhydrous sodium hydroxide, a common and structurally simple compound, shows spectacular isotope effects: NaOD undergoes a first-order transition, which is absent in NaOH. By combi…
Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: from Force Fields to Machine Learning Potentials
Thomas Plé, Nastasia Mauger, Olivier Adjoua +4
We report the implementation of a multi-CPU and multi-GPU massively parallel platform dedicated to the explicit inclusion of nuclear quantum effects (NQEs) in the Tinker-HP molecul…
Improving Condensed Phase Water Dynamics with Explicit Nuclear Quantum Effects: the Polarizable Q-AMOEBA Force Field
Nastasia Mauger, Thomas Plé, Louis Lagardère +2
We introduce a new parametrization of the AMOEBA polarizable force field for water denoted Q-AMOEBA, for use in simulations that explicitly account for nuclear quantum effects (NQE…
Nuclear Quantum Effects in liquid water at near classical computational cost using the adaptive Quantum Thermal Bath
Nastasia Mauger, Thomas Plé, Louis Lagardère +4
We demonstrate the accuracy and efficiency of a recently introduced approach to account for nuclear quantum effects (NQE) in molecular simulations: the adaptive Quantum Thermal Bat…
Semiconductor quantum plasmonics
Angela Vasanelli, Simon Huppert, Andrew Haky +3
We investigate the frontier between classical and quantum plasmonics in highly doped semiconductor layers. The choice of a semiconductor platform instead of metals for our study pe…
Quantum driven proton diffusion in brucite-like minerals under high pressure
Sofiane Schaack, Philippe Depondt, Simon Huppert +1
We investigate the elementary steps at the microscopic level for proton diffusion in brucite under high pressure, which results from a complex interplay between two processes: the…
Strong and ultra-strong coupling with free space radiation
Simon Huppert, Angela Vasanelli, Giulia Pegolotti +2
Strong and ultra-strong light-matter coupling are remarkable phenomena of quantum electrodynamics occurring when the interaction between a matter excitation and the electromagnetic…
Radiatively broadened thermal emitters
Simon Huppert, Angela Vasanelli, Thibault Laurent +5
We study the incandescence of a semiconductor system characterized by a radiatively broadened material excitation. We show that the shape of the emission spectrum and the peak emis…
Terahertz emission from multiple-microcavity exciton-polariton lasers
Simon Huppert, Ombline Lafont, Emmanuel Baudin +2
Terahertz emission between exciton-polariton branches in semiconductor microcavities is expected to be strongly stimulated in the polariton laser regime, due to the high density of…
Room temperature broadband coherent terahertz emission induced by dynamical photon drag in graphene
J. Maysonnave, S. Huppert, F. Wang +9
Nonlinear couplings between photons and electrons in new materials give rise to a wealth of interesting nonlinear phenomena. This includes frequency mixing, optical rectification o…