Publication

Entropy production in master equations and Fokker-Planck equations: facing the coarse-graining and recovering the information loss

Publications associées (29)

Mutual information in changing environments: Nonlinear interactions, out-of-equilibrium systems, and continuously varying diffusivities

Daniel Maria Busiello, Giorgio Nicoletti

Biochemistry, ecology, and neuroscience are examples of prominent fields aiming at describing interacting systems that exhibit nontrivial couplings to complex, ever-changing environments. We have recently shown that linear interactions and a switching envi ...

AMER PHYSICAL SOC2022

A complete description of thermodynamic stabilities of molecular crystals

Venkat Kapil, Edgar Albert Engel

Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free energy differenc ...

National Academy of Sciences2022

Tensor network investigation of frustrated Ising models

Jeanne Colbois

In spin systems, geometrical frustration describes the impossibility of minimizing simultaneously all the interactions in a Hamiltonian, often giving rise to macroscopic ground-state degeneracies and emergent low-temperature physics. In this thesis, combin ...

EPFL2022

Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials

Nicola Marzari, Tommaso Chiarotti, Andrea Ferretti

Dynamical potentials appear in many advanced electronic-structure methods, including self-energies from many-body perturbation theory, dynamical mean-field theory, electronic-transport formulations, and many embedding approaches. Here, we propose a novel t ...

AMER PHYSICAL SOC2022

Temperature- and pressure-dependence of the hydrogen bond network in plastic ice VII

Livia Eleonora Bove Kado, Umbertoluca Ranieri, Maria Rescigno

We model, via classical molecular dynamics simulations, the plastic phase of ice VII across a wide range of the phase diagram of interest for planetary investigations. Although structural and dynamical properties of plastic ice VII are mostly independent o ...

AIP Publishing2022

Few-femtosecond resolved imaging of laser-driven nanoplasma expansion

Matthias Bucher, Christoph Bostedt

The free expansion of a planar plasma surface is a fundamental non-equilibrium process relevant for various fields but as-yet experimentally still difficult to capture. The significance of the associated spatiotemporal plasma motion ranges from astrophysic ...

IOP Publishing Ltd2022

Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations

Federico Grasselli

Despite governing heat management in any realistic device, the microscopic mechanisms of heat transport in all-solid-state electrolytes are poorly known: existing calculations, all based on simplistic semi-empirical models, are unreliable for superionic co ...

NATURE PORTFOLIO2022

Microscopic picture of paraelectric perovskites from structural prototypes

Nicola Marzari, Giovanni Pizzi, Boris Kozinsky, Michele Kotiuga

We highlight with first-principles molecular dynamics the persistence of intrinsic < 111 > Ti off-centerings for BaTiO3 in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm (3) over barm space group often used to atomistically ...

AMER PHYSICAL SOC2022

Fluctuation-dissipation relations in the absence of detailed balance: formalism and applications to active matter

Ignacio Pagonabarraga Mora, Sara Dal Cengio

We present a comprehensive study about the relationship between the way detailed balance is broken in non-equilibrium systems and the resulting violations of the fluctuation-dissipation theorem. Starting from stochastic dynamics with both odd and even vari ...

IOP PUBLISHING LTD2021