Yesterday, we released some information regarding our Hyperion-1 state-vector quantum emulator.
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.
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

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.

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.

Show thread

🚨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.

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.

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.

🔥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.

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

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.

Show thread

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;

Show thread

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.

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

Show older
Mastodon Sorbonne Université

Serveur Mastodon de Sorbonne Université