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research article

i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations

Litman, Yair
•
Kapil, Venkat
•
Feldman, Yotam M.Y.
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August 14, 2024
The Journal of Chemical Physics

Atomic-scale simulations have progressed tremendously over the past decade, largely thanks to the availability of machine-learning interatomic potentials. These potentials combine the accuracy of electronic structure calculations with the ability to reach extensive length and time scales. The i-PI package facilitates integrating the latest developments in this field with advanced modeling techniques thanks to a modular software architecture based on inter-process communication through a socket interface. The choice of Python for implementation facilitates rapid prototyping but can add computational overhead. In this new release, we carefully benchmarked and optimized i-PI for several common simulation scenarios, making such overhead negligible when i-PI is used to model systems up to tens of thousands of atoms using widely adopted machine learning interatomic potentials, such as Behler-Parinello, DeePMD, and MACE neural networks. We also present the implementation of several new features, including an efficient algorithm to model bosonic and fermionic exchange, a framework for uncertainty quantification to be used in conjunction with machine-learning potentials, a communication infrastructure that allows for deeper integration with electronic-driven simulations, and an approach to simulate coupled photon-nuclear dynamics in optical or plasmonic cavities.

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Type
research article
DOI
10.1063/5.0215869
Scopus ID

2-s2.0-85201252226

PubMed ID

39140447

Author(s)
Litman, Yair

University of Cambridge

Kapil, Venkat

University of Cambridge

Feldman, Yotam M.Y.

Tel Aviv University

Tisi, Davide  

École Polytechnique Fédérale de Lausanne

Begušić, Tomislav

Division of Chemistry and Chemical Engineering

Fidanyan, Karen

Max Planck Institute for the Structure and Dynamics of Matter

Fraux, Guillaume  

École Polytechnique Fédérale de Lausanne

Higer, Jacob

Tel Aviv University

Kellner, Matthias  

École Polytechnique Fédérale de Lausanne

Li, Tao E.

University of Delaware

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Date Issued

2024-08-14

Published in
The Journal of Chemical Physics
Volume

161

Issue

6

Article Number

062504

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
SCITAS-GE  
FunderFunding(s)Grant NumberGrant URL

Churchill College, University of Cambridge

Max Planck Computing and Data Facility

MARVEL National Centre of Competence in Research

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Available on Infoscience
January 24, 2025
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/243590
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