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research article

Predicting hot-electron free energies from ground-state data

Ben Mahmoud, Chiheb  
•
Grasselli, Federico  
•
Ceriotti, Michele  
September 27, 2022
Physical Review B

Machine-learning potentials are usually trained on the ground-state, Born-Oppenheimer energy surface, which depends exclusively on the atomic positions and not on the simulation temperature. This disregards the effect of thermally excited electrons, that is important in metals, and essential to the description of warm dense matter. An accurate physical description of these effects requires that the nuclei move on a temperature-dependent electronic free energy. We propose a method to obtain machine-learning predictions of this free energy at an arbitrary electron temperature using exclusively training data from ground-state calculations, avoiding the need to train temperature-dependent potentials, and benchmark it on metallic liquid hydrogen at the conditions of the core of gas giants and brown dwarfs. This Letter demonstrates the advantages of hybrid schemes that use physical consideration to combine machine-learning predictions, providing a blueprint for the development of similar approaches that extend the reach of atomistic modeling by removing the barrier between physics and data-driven methodologies.

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Type
research article
DOI
10.1103/PhysRevB.106.L121116
Web of Science ID

WOS:000870324100003

Author(s)
Ben Mahmoud, Chiheb  
Grasselli, Federico  
Ceriotti, Michele  
Date Issued

2022-09-27

Publisher

AMER PHYSICAL SOC

Published in
Physical Review B
Volume

106

Issue

12

Article Number

L121116

Subjects

Materials Science, Multidisciplinary

•

Physics, Applied

•

Physics, Condensed Matter

•

Materials Science

•

Physics

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
Available on Infoscience
November 21, 2022
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/192351
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