i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations
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.
2-s2.0-85201252226
39140447
University of Cambridge
University of Cambridge
Tel Aviv University
École Polytechnique Fédérale de Lausanne
Division of Chemistry and Chemical Engineering
Max Planck Institute for the Structure and Dynamics of Matter
École Polytechnique Fédérale de Lausanne
Tel Aviv University
École Polytechnique Fédérale de Lausanne
University of Delaware
2024-08-14
161
6
062504
REVIEWED
EPFL
Funder | Funding(s) | Grant Number | Grant URL |
Churchill College, University of Cambridge | |||
Max Planck Computing and Data Facility | |||
MARVEL National Centre of Competence in Research | |||
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