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HAL-INSA Toulouse
Article . 2024
Data sources: HAL-INSA Toulouse
The Journal of Chemical Physics
Article . 2024 . Peer-reviewed
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2024
License: arXiv Non-Exclusive Distribution
Data sources: Datacite
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Stochastically accelerated perturbative triples correction in coupled cluster calculations

Authors: Damour, Yann; Gallo, Alejandro; Scemama, Anthony;

Stochastically accelerated perturbative triples correction in coupled cluster calculations

Abstract

We introduce a novel algorithm that leverages stochastic sampling techniques to compute the perturbative triples correction in the coupled-cluster framework. By combining elements of randomness and determinism, our algorithm achieves a favorable balance between accuracy and computational cost. The main advantage of this algorithm is that it allows for the calculation to be stopped at any time, providing an unbiased estimate, with a statistical error that goes to zero as the exact calculation is approached. We provide evidence that our semi-stochastic algorithm achieves substantial computational savings compared to traditional deterministic methods. Specifically, we demonstrate that a precision of 0.5 millihartree can be attained with only 10% of the computational effort required by the full calculation. This work opens up new avenues for efficient and accurate computations, enabling investigations of complex molecular systems that were previously computationally prohibitive.

Country
France
Keywords

Chemical Physics (physics.chem-ph), [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, Physics - Chemical Physics, FOS: Physical sciences

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    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
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    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
1
Average
Average
Average
Green