Publications related to Potential energy

Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states

Through the use of the piecewise-linearity condition of the total energy, we correct the self-interaction for the study of polarons by constructing nonempirical functionals at the semilocal level of theory. We consider two functionals, the gamma DFT and mu ...

Aip Publishing2024

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...

Amer Chemical Soc2024

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

Roya Moghaddasi Fereidani

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

Time-Delay Cosmography: Measuring the Hubble Constant and Other Cosmological Parameters with Strong Gravitational Lensing

Frédéric Courbin, Martin Raoul Robert Millon

Multiply lensed images of a same source experience a relative time delay in the arrival of photons due to the path length difference and the different gravitational potentials the photons travel through. This effect can be used to measure absolute distance ...

Springer2024

Mean-field transport equations and energy theorem for plasma edge turbulent transport

Reinart Andreas J. Coosemans

This paper establishes a mean-field equation set and an energy theorem to provide a theoretical basis in view of the development of self-consistent, physics-based turbulent transport models for mean-field transport codes. A rigorous averaging procedure ide ...

Cambridge University Press2024

Solvation Free Energies from Machine Learning Molecular Dynamics

Nicola Marzari, Nicéphore Arthur François Bonnet

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Amer Chemical Soc2024

Benign termination of runaway electron beams on ASDEX Upgrade and TCV

Basil Duval, Stefano Coda, Joan Decker, Umar Sheikh, Luke Simons, Claudia Colandrea, Jean Arthur Cazabonne, Bernhard Sieglin, Gergely Papp

This paper discusses the development of a benign termination scenario for runaway electron (RE) beams on ASDEX Upgrade and TCV. A systematic study revealed that a low electron density (n e) companion plasma was required to achieve a large MHD instability, ...

Iop Publishing Ltd2024

Second harmonic scattering of nanoparticles: A journey into the electrical double layer

Bingxin Chu

In aqueous solutions, a charged surface causes the redistribution of nearby ions. The ion layers formed are known as the electrical double layer (EDL), and are widespread in many systems involving electrochemistry, colloidal science, biomedicine, and energ ...

EPFL2024

Applications of the thawed Gaussian approximation to electronic spectroscopy

Eriks Kletnieks

The exploration of electronically excited states and the study of diverse photochemical and photophysical processes are the main goals of molecular electronic spectroscopy. Exact quantum-mechanical simulation of such experiments is, however, beyond current ...

EPFL2024

A diversity-driven discovery of potential nanoporous materials for energy-related applications

Sauradeep Majumdar

The design and discovery of potential novel materials is critical for the advancement of climate change mitigation technologies. In this respect, metal-organic frameworks (MOFs) have received considerable attention over the last two decades. The combinatio ...

EPFL2024

Surface segregation in high-entropy alloys from alchemical machine learning

Michele Ceriotti, Guillaume André Jean Fraux, Arslan Mazitov, Sandip De, Nataliya Lopanitsyna

High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently, they have emerged as a promising platform for the development of novel heterog ...

Iop Publishing Ltd2024

High-order accurate well-balanced energy stable adaptive moving mesh finite difference schemes for the shallow water equations with non-flat bottom topography

Zhenying Zhang, Junming Duan

This paper proposes high-order accurate well-balanced (WB) energy stable (ES) adaptive moving mesh finite difference schemes for the shallow water equations (SWEs) with non flat bottom topography. To enable the construction of the ES schemes on moving mesh ...

ACADEMIC PRESS INC ELSEVIER SCIENCE2023

Predicting Ion Diffusion from the Shape of Potential Energy Landscapes

Berend Smit, Senja Dominique Barthel, Amber Kashan Mace

We present an efficient method to compute diffusion coefficients of multiparticle systems with strong interactions directly from the geometry and topology of the potential energy field of the migrating particles. The approach is tested on Li-ion diffusion ...

Amer Chemical Soc2023

Adaptive Symplectic Model Order Reduction Of Parametric Particle-Based Vlasov-Poisson Equation

Jan Sickmann Hesthaven, Nicolò Ripamonti, Cecilia Pagliantini

. High-resolution simulations of particle-based kinetic plasma models typically require a high number of particles and thus often become computationally intractable. This is exacerbated in multi-query simulations, where the problem depends on a set of para ...

AMER MATHEMATICAL SOC2023

Universal machine learning for the response of atomistic systems to external fields

Yaolong Zhang

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 ...

Nature Portfolio2023

Device, system, and method for ion fragmentation by use of an ion mobility device and messenger tagging

Thomas Rizzo, Ahmed Ben Faleh, Stephan Warnke

A device for fragmenting ions by collision induced dissociation, the device intended to be used together with a planar ion mobility apparatus, the device including a first conductive grid having a plurality of first openings, the first conductive grid conf ...

2023

A reduced-order, rotation-based model for thin hard-magnetic plates

Pedro Miguel Nunes Pereira de Almeida Reis, Dong Yan, Bastien Freddy Gustave Aymon

We develop a reduced-order model for thin plates made of hard magnetorheological elastomers (hard-MREs), which are composed of hard-magnetic particles embedded in a polymeric matrix. First, we propose a new magnetic potential, as an alternative to an exist ...

PERGAMON-ELSEVIER SCIENCE LTD2023

Evolution of the electrical double layer with electrolyte concentration probed by second harmonic scattering

Sylvie Roke, Arianna Marchioro, Bingxin Chu, Marie Bischoff

Investigating the electrical double layer (EDL) structure has been a long-standing challenge and has seen the emergence of several sophisticated techniques able to probe selectively the few molecular layers of a solid/water interface. While a qualitative e ...

ROYAL SOC CHEMISTRY2023

On Artificial Intelligence and Manipulation

Marcello Ienca

The increasing diffusion of novel digital and online sociotechnical systems for arational behavioral influence based on Artificial Intelligence (AI), such as social media, microtargeting advertising, and personalized search algorithms, has brought about ne ...

SPRINGER2023

First self-consistent simulations of trapped electron clouds in a gyrotron gun and comparison with experiments

Stefano Alberti, Jean-Philippe Hogge, Ioannis Pagonakis, Joaquim Loizu Cisquella, Jérémy Genoud, Francesco Romano

We report on the initial validation of the novel code FENNECS, which simulates the spontaneous formation of trapped electron clouds in coaxial geometries with strong externally applied azimuthal flows and in the presence of a residual neutral gas. For this ...

American Institute of Physics (AIP)2023