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 : Incorporating Neural Networks into the AMOEBA Polarizable Force Field. Nice work by Yanxing Wang and Théo Jaffrelot Inizan.
Another great collaboration with the Pengyu Ren's group at UT Austin (Chengwen Liu)

doi.org/10.26434/chemrxiv-2023

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

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

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

Good read: Solving the Schrödinger Equation in the Configuration Space with Generative Machine Learning doi.org/10.1021/acs.jctc.2c012

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