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Microréversibilité

Publications associées (50)

High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...

EPFL2024

Charge fluctuations in the intermediate-valence ground state of SmCoIn5

Nicola Colonna, Vladimir N. Strocov, Neeraj Kumar

The microscopic mechanism of heavy band formation, relevant for unconventional superconductivity in CeCoIn5 and other Ce-based heavy fermion materials, depends strongly on the efficiency with which f electrons are delocalized from the rare earth sites and ...

NATURE PORTFOLIO2023

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

The effect of high relative humidity on a network of water-sensitive particles (couscous) as revealed by in situ X-ray tomography

Gioacchino Viggiani

Water significantly influences the mechanical behaviour of all granular materials but none as much as hygroscopic amorphous particles. With sufficiently high water content, particles can swell, agglomerate and their mechanical properties can be reduced, ha ...

ROYAL SOC CHEMISTRY2022

High-order geometric integrators for nonadiabatic molecular quantum dynamics and their applications to explore conical intersections

Seonghoon Choi

Accurate simulations of molecular quantum dynamics are crucial for understanding numerous natural processes and experimental results. Yet, such high-accuracy simulations are challenging even for relatively simple systems where the Born-Oppenheimer approxim ...

EPFL2022

Symmetry enhanced spin-Nernst effect in honeycomb antiferromagnetic transition metal trichalcogenide monolayers

We investigate systematically the spin-Nernst effect in Neel and zigzag ordered honeycomb antiferromagnets. Monolayers of transition-metal trichalcogenides, MnPSe3, MnPS3, and VPS3 show an antiferromagnetic Neel order while CrSiTe3, NiPS3, and NiPSe3 show ...

2021

Arbitrarily high time bandwidth performance in a nonreciprocal optical resonator with broken time invariance

Camille Sophie Brès, Hatice Altug, Davide Grassani, Ivan Cardea, Kosmas Tsakmakidis, Simon Julien Fabbri

Most present-day resonant systems, throughout physics and engineering, are characterized by a strict time-reversal symmetry between the rates of energy coupled in and out of the system, which leads to a trade-off between how long a wave can be stored in th ...

2020

Non-equilibrium kinetics and trajectory thermodynamics of synthetic molecular pumps

Cristian Pezzato

A major goal in the design of synthetic molecular machines is the creation of pumps that can use the input of energy to transport material from a reservoir at low chemical potential to a different reservoir at higher chemical potential, thereby forming and ...

ROYAL SOC CHEMISTRY2020

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

Daniel Maria Busiello, Amos Maritan

Systems operating out of equilibrium exchange energy and matter with the environment, thus producing entropy in their surroundings. Since the entropy production depends on the current flowing throughout the system, its quantification is affected by the lev ...

2019

A time-reversible integrator for the time-dependent Schrödinger equation on an adaptive grid

Jiri Vanicek, Seonghoon Choi

One of the most accurate methods for solving the time-dependent Schrödinger equation uses a combination of the dynamic Fourier method with the split-operator algorithm on a tensor-product grid. To reduce the number of required grid points, we let the grid ...

2019

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