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Publications associées (41)
Universal machine learning for the response of atomistic systems to external fields
Machine learned interatomic interaction potentials have enabled efficient and accurate molecular simulations of closed systems. However, external fields, which can greatly change the chemical structure and/or reactivity, have been seldom included in curren ...
Berlin2023Mercury Isotope Fractionation during Dark Abiotic Reduction of Hg(II) by Dissolved, Surface-Bound, and Structural Fe(II)
Stable mercury (Hg) isotope ratios are an emerging tracer for biogeochemical transformations in environmental systems, but their application requires knowledge of isotopic enrichment factors for individual processes. We investigated Hg isotope fractionatio ...
Washington2023Control-oriented modeling and analysis of tubular dielectric elastomer actuators dedicated to cardiac assist devices
Yves Perriard, Yoan René Cyrille Civet, Thomas Guillaume Martinez, Armando Matthieu Walter, Ning Liu
This paper deals with the control-oriented modeling of a multilayered dielectric elastomer actuator based tube. The actuator is clamped at both sides and performs a radial displacement. The hyperelastic deformation and the viscoelastic performance, togethe ...
2022Transport across thin membranes: Effective solute flux jump
François Gallaire, Pier Giuseppe Ledda, Giuseppe Antonio Zampogna
A model to describe the transport across membranes of chemical species dissolved in an incompressible flow is developed via homogenization. The asymptotic matching between the microscopic and macroscopic solute concentration fields leads to a solute flux j ...
AIP Publishing2022Continuous dissipative phase transitions with or without symmetry breaking
The paradigm of second-order phase transitions (PTs) induced by spontaneous symmetry breaking (SSB) in thermal and quantum systems is a pillar of modern physics that has been fruitfully applied to out-of-equilibrium open quantum systems. Dissipative phase ...
IOP Publishing Ltd2021Mass-Zero constrained dynamics and statistics for the shell model in magnetic field
In several domains of physics, including first principle simulations and classical models for polarizable systems, the minimization of an energy function with respect to a set of auxiliary variables must be performed to define the dynamics of physical degr ...
2021From a week to less than a day: Speedup and scaling of coordinate-scaled exact exchange calculations in plane waves
Ursula Röthlisberger, Martin Peter Bircher
Exact exchange is a primordial ingredient in Kohn–Sham Density Functional Theory based Molecular Dynamics (MD) simulations whenever thermodynamic properties, kinetics, barrier heights or excitation energies have to be predicted with high accuracy. However, ...
2020Normalized Gaussian path integrals
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