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research article

Message-passing neural quantum states for the homogeneous electron gas

Pescia, Gabriel  
•
Nys, Jannes  
•
Kim, Jane
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July 15, 2024
Physical Review B

We introduce a message-passing neural-network (NN)-based wave function Ansatz to simulate extended, strongly interacting fermions in continuous space. Symmetry constraints, such as continuous translation symmetries, can be readily embedded in the model. We demonstrate its accuracy by simulating the ground state of the homogeneous electron gas in three spatial dimensions at different densities and system sizes. With orders of magnitude fewer parameters than state-of-the-art NN wave functions, we demonstrate better or comparable ground-state energies. Reducing the parameter complexity allows scaling to N=128 electrons, previously inaccessible to NN wave functions in continuous space, allowing future work on finite-size extrapolations to the thermodynamic limit. We also show the capability of the Ansatz to quantitatively represent different phases of matter.

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Type
research article
DOI
10.1103/PhysRevB.110.035108
Scopus ID

2-s2.0-85197658597

Author(s)
Pescia, Gabriel  

École Polytechnique Fédérale de Lausanne

Nys, Jannes  

École Polytechnique Fédérale de Lausanne

Kim, Jane

Michigan State University

Lovato, Alessandro

Argonne National Laboratory

Carleo, Giuseppe  

École Polytechnique Fédérale de Lausanne

Date Issued

2024-07-15

Published in
Physical Review B
Volume

110

Issue

3

Article Number

035108

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CQSL  
Available on Infoscience
January 24, 2025
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/243434
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