Drude oscillators; Exact solution; Interatomic interactions; Many body; Non-covalent interaction; Noncovalent; Quanta computers; Quantum many-body problems; Structure dynamics; Structure stability; Physics and Astronomy (all); Quantum Physics; Physics - Chemical Physics; General Physics and Astronomy
Résumé :
[en] Noncovalent interactions are a key ingredient to determine the structure, stability, and dynamics of materials, molecules, and biological complexes. However, accurately capturing these interactions is a complex quantum many-body problem, with no efficient solution available on classical computers. A widely used model to accurately and efficiently model noncovalent interactions is the Coulomb-coupled quantum Drude oscillator (cQDO) many-body Hamiltonian, for which no exact solution is known. We show that the cQDO model lends itself naturally to simulation on a photonic quantum computer, and we calculate the binding energy curve of diatomic systems by leveraging Xanadu's strawberry fields photonics library. Our study substantially extends the applicability of quantum computing to atomistic modeling by showing a proof-of-concept application to noncovalent interactions, beyond the standard electronic-structure problem of small molecules. Remarkably, we find that two coupled bosonic QDOs exhibit a stable bond. In addition, our study suggests efficient functional forms for cQDO wave functions that can be optimized on classical computers, and capture the bonded-to-noncovalent transition for increasing interatomic distances.
Disciplines :
Physique
Auteur, co-auteur :
SARKIS, Matthieu ; University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)
FALLANI, Alessio ; University of Luxembourg > Faculty of Science, Technology and Medicine > Department of Physics and Materials Science > Team Alexandre TKATCHENKO
TKATCHENKO, Alexandre ; University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)
Co-auteurs externes :
no
Langue du document :
Anglais
Titre :
Modeling noncovalent interatomic interactions on a photonic quantum computer
FNR- CORE Grant “BroadApp” (FNR-CORE C20/MS/14769845) and ERC-AdG Grant “FITMOL”
Organisme subsidiant :
Horizon 2020 Framework Programme Fonds National de la Recherche Luxembourg
Subventionnement (détails) :
A.F. aknowledges financial support from the European Union's Horizon 2020 research and innovation program under Marie Sklodowska-Curie Grant Agreement No. 956832, “Advanced Machine learning for Innovative Drug Discovery” (AIDD). A.T. acknowledges funding via the FNR-CORE Grant “BroadApp” (FNR-CORE C20/MS/14769845) and ERC-AdG Grant “FITMOL”. The reader will find an open source python code accompanying this paper online .
Commentaire :
12 pages, 6 figures; published version, added various comments and a
figure
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