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Concept

Mécanique quantique dans l'espace des phases

Publications associées (31)

Modeling the Ga/As binary system across temperatures and compositions from first principles

Michele Ceriotti, Giulio Imbalzano

Materials composed of elements from the third and fifth columns of the periodic table display a very rich behavior, with the phase diagram usually containing a metallic liquid phase and a polar semiconducting solid. As a consequence, it is very hard to ach ...

AMER PHYSICAL SOC2021

Structure-Preserving Reduced Basis Methods For Poisson Systems

Jan Sickmann Hesthaven, Cecilia Pagliantini

We develop structure-preserving reduced basis methods for a large class of nondissipative problems by resorting to their formulation as Hamiltonian dynamical systems. With this perspective, the phase space is naturally endowed with a Poisson manifold struc ...

AMER MATHEMATICAL SOC2021

Implementation of energy transfer technique in ORB5 to study collisionless wave-particle interactions in phase-space

Laurent Villard, Alberto Bottino, Emmanuel Lanti, Noé Thomas Elie Ohana

A new diagnostic has been developed to investigate the wave-particle interaction in the phase-space in gyrokinetic particle-in-cell codes. Keeping information about energy transfer terms in the velocity space, the technique has been implemented and tested ...

2021

Uncertainty estimation for molecular dynamics and sampling

Michele Ceriotti, Kevin Rossi, Venkat Kapil, Federico Grasselli, Giulio Imbalzano, Edgar Albert Engel, Yongbin Zhuang

Machine-learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale, and complexity. Given the interpolative nature of these models, the r ...

2021

A Mixed-Integer Linear Programming Formulation for Optimizing Multi-Scale Material and Energy Integration

François Maréchal, Ivan Daniel Kantor, Hür Ebuzer Bütün, Jean-Loup Sylvain Robineau

This research presents a mathematical formulation for optimizing integration of complex industrial systems from the level of unit operations to processes, entire plants, and finally to considering industrial symbiosis opportunities between plants. The fram ...

2020

Optomechanical generation of a mechanical catlike state by phonon subtraction

Tobias Kippenberg, Liu Qiu, Itay Shomroni

We propose a scheme to prepare a macroscopic mechanical oscillator in a catlike state, close to a coherent state superposition. The mechanical oscillator, coupled by radiation-pressure interaction to a field in an optical cavity, is first prepared close to ...

AMER PHYSICAL SOC2020

Momentum space CFT correlators for Hamiltonian truncation

Matthew Thomas Walters

We consider Lorentzian CFT Wightman functions in momentum space. In particular, we derive a set of reference formulas for computing two- and three-point functions, restricting our attention to three-point functions where the middle operator (corresponding ...

Springer Nature2020

Iterative Unbiasing of Quasi-Equilibrium Sampling

Michele Ceriotti, Bingqing Cheng, Federico Giberti

Atomistic modeling of phase transitions, chemical reactions, or other rare events that involve overcoming high free energy barriers usually entails prohibitively long simulation times. Introducing a bias potential as a function of an appropriately chosen s ...

AMER CHEMICAL SOC2020

Computer generated optical volume elements by additive manufacturing

Demetri Psaltis, Christophe Moser, Eirini Kakkava, Niyazi Ulas Dinç, Joowon Lim

Computer generated optical volume elements have been investigated for information storage, spectral filtering, and imaging applications. Advancements in additive manufacturing (3D printing) allow the fabrication of multilayered diffractive volume elements ...

2020

Incorporating long-range physics in atomic-scale machine learning

Michele Ceriotti, Andrea Grisafi

The most successful and popular machine learning models of atomic-scale properties derive their transferability from a locality ansatz. The properties of a large molecule or a bulk material are written as a sum over contributions that depend on the configu ...

2019

Compressive sensing adaptation for polynomial chaos expansions

Panagiotis Tsilifis

Basis adaptation in Homogeneous Chaos spaces rely on a suitable rotation of the underlying Gaussian germ. Several rotations have been proposed in the literature resulting in adaptations with different convergence properties. In this paper we present a new ...

ACADEMIC PRESS INC ELSEVIER SCIENCE2019