Jean-Philip Piquemal @piquemal@mastodon-pa.sorbonne-universite.fr

Yesterday, we released some information regarding our Hyperion-1 state-vector quantum emulator.
https://thequantuminsider.com/2023/12/06/qubit-pharmaceuticals-sorbonne-university-simulate-quantum-calculations-of-more-than-40-qubits-on-conventional-computers/
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.

#quantumcomputing #compchem #GPU #HPC #supercomputing

#compchem New #quantumcomputing preprint:
Sparse quantum state preparation for strongly correlated systems.
https://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 !!!

Happy #Halloween everyone !!! 🎃🎃🎃

#compchem 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 https://dx.doi.org/10.1021/acs.jctc.3c00762

#compchem 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. #HPC https://doi.org/10.1063/5.0166476

Now in final form:
https://pubs.rsc.org/en/content/articlelanding/2023/SC/D3SC02581K

#compchem 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.
https://pubs.rsc.org/en/journals/articlecollectionlanding?sercode=sc&themeid=329c68ec-1bcc-4f70-8a97-b987f7e250cd

🚨Just published in ChemicalScience🚨: "Force-Field-Enhanced Neural Network Interactions: from Local Equivariant Embedding to Atom-in-Molecule properties & long-range effects. Amazing #compchem work by T. Plé introducing the hybrid physically-driven #machinelearning 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.
https://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 #QuantumComputing with Neutral Atoms for Solvent Configuration Prediction in Drug Discovery". A collective effort involving Qubit Pharmaceuticals, Pasqal and our group. #compchem https://arxiv.org/abs/2309.12129

#compchem 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. https://phymol.eu/research.php

You can also read our associated ”Behind the Paper” contribution on the Nature Portfolio Physics Blog Community page :
https://physicscommunity.nature.com/posts/practical-quantum-chemistry-on-quantum-computers-via-overlap-guided-compact-ansatze

#compchem🔥Hot off the press🔥
Our #quantumcomputing 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.
https://rdcu.be/dh2QY

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

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;

#QuantumComputing #compchem New #preprint: Greedy Gradient-free Adaptive Variational Quantum Algorithms on a Noisy Intermediate Scale Quantum Computer. https://arxiv.org/abs/2306.17159

#compchem #HPC New #preprint: 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.
https://arxiv.org/abs/2307.02278

Great seminar today from Prof Jack Dongarra highlighting the evolutions of #HPC #Supercomputing
#ERC_Research #ercemc2

#compchem 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 https://doi.org/10.1021/acs.jctc.3c00015