Yesterday, we released some information regarding our Hyperion-1 state-vector quantum emulator.
thequantuminsider.com/2023/12/
It is designed to scale across GPU-accelerated nodes towards the fast exploration of the 30++ (exact) qubits regime. We tested it on NVIDIA A100 GPU architecture on the Jean Zay GENCI/CNRS machine.
Big kudos to the amazing team: O. ADJOUA, C. Feniou, E. Posenitskiy, L. Lagardère.

New preprint:
Sparse quantum state preparation for strongly correlated systems.
arxiv.org/abs/2311.03347
We conducted QSP for complex molecular systems using various methods. Our simulations indicate that the recently developed Overlap-ADAPT-VQE algorithm offers the most advantageous performance for near-term applications. Computations up to 28 qubits were performed thanks to our in-house (multi)GPU-accelerated state-vector emulator on a single NVIDIA DGX-A100 !!!

Just published in JCTC : Cooperativity and Frustration Effects (or Lack Thereof) in Polarizable and Non-Polarizable Force Fields. Congrats to Jorge Nochebuena & fun project with old friends: Shubin Liu and G. Andrés Cisneros dx.doi.org/10.1021/acs.jctc.3c

New paper published in the Journal of Chemical Physics
: Smooth Particle Mesh Ewald-integrated stochastic Lanczos many-body dispersion algorithm. Great work by Pier P. Poier. Funding ERC_Research (project EMC2); supercomputer time Genci_fr. Implemented in Tinker-HP. doi.org/10.1063/5.0166476

This work is part of a collection of articles you may be interested with. It features cutting-edge developments and future prospects across the
Royal Society of Chemistry portfolio.
pubs.rsc.org/en/journals/artic

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🚨Just published in ChemicalScience🚨: "Force-Field-Enhanced Neural Network Interactions: from Local Equivariant Embedding to Atom-in-Molecule properties & long-range effects. Amazing work by T. Plé introducing the hybrid physically-driven FENNIX model. Exhibiting accurate gas-phase energy predictions, it is reactive, transferable to the condensed phase and able to produce stable Molecular Dynamics simulations including nuclear quantum effects.
doi.org/10.1039/D3SC02581K

Happy to see this one out! Ever wonder what we can do with a Rydberg atom array Quantum Processing Unit? Check out our new preprint: "Leveraging Analog with Neutral Atoms for Solvent Configuration Prediction in Drug Discovery". A collective effort involving Qubit Pharmaceuticals, Pasqal and our group. arxiv.org/abs/2309.12129

Please RT.
2 PhD positions are available in my group in the context of the PhyMol EU project.
- DC5 in collaboration with Alexandre Tkatchenko (UL, Luxembourg);
- DC6 with Alston Misquitta (QMUL, UK).
=> All application details are on the website. phymol.eu/research.php

🔥Hot off the press🔥
Our paper introducing the Overlap-ADAPT-VQE method to grow wave-functions by maximizing their overlap with any intermediate target wave-function is now online in Communications Physics. Sorry for the barren plateaus!!!😃
Shout out to the amazing César Feniou & Muhammad Hassan. Great interdisciplinary collaboration with Yvon Maday.
rdcu.be/dh2QY

Preprint:Lambda-ABF: Simplified, Accurate & Cost-effective Alchemical Free Energy Computations. New Colvars library for NAMD & Tinker-HP. Great efforts by L. Lagardère & L. Maurin and collaborations withs P. Monmarché & J. Hénin
arxiv.org/abs/2307.08006

4/4 · We also show a 1st implementation of a resource-efficient Overlap-ADAPT-like approach (arXiv:2301.10196). The hybrid approach is shown to provide high fidelities. 2 approaches for the quantum estimation of overlaps are provided: SWAP-Test & the Compute-Uncompute method.

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3/4 · We show a successful simulation of a 25-spin Ising model through an adaptive hybrid quantum/HPC method exhibiting a quantum complexity independent of the number of qubits & extensible to other physical model Hamiltonians. The approach is shown to provide high fidelities;

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New : Smooth Particle Mesh Ewald-integrated stochastic Lanczos Many-body Dispersion algorithm. Great work by Pier Poier. Funding ERC_Research (project EMC2) Supercomputer time by GENCI.
arxiv.org/abs/2307.02278

Just out in JCTC : ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations. ANKH remains scalable for any size of systems toward exascale & generalized for distributed point multipoles & induced dipoles doi.org/10.1021/acs.jctc.3c000

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