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
2024-08-14
161
6
062504
REVIEWED
EPFL
Funder | Grant Name | Grant Number | Grant URL |
Churchill College, University of Cambridge | |||
Max Planck Computing and Data Facility | |||
MARVEL National Centre of Competence in Research | |||
Ernest Oppenheimer | |||
NCCR | |||
European Research Council | |||
Israel Science Foundation | 1037/22,1312/22 | ||
EPSRC | EP/P022561/1 | ||
Swiss National Supercomputing Centre | s1209 | ||
USA–Israel Binational Science Foundation | 2020083 | ||
European Union’s Horizon 2020 Research and Innovation Program | 101001890-FIAMMA | ||
IMPRS-UFAST | 200020_214879,CRSII5_202296 | ||
German Research Foundation | 467724959 | ||
Swiss National Science Foundation | P2ELP2-199757 | ||