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

#compchem #quantumcomputing New #preprint: Overlap-ADAPT-VQE: Practical Quantum Chemistry on Quantum Computers via Overlap-Guided Compact Ansätze. Great work by C. Feniou and M. Hassan; nice theochem/maths interdisciplinary collaboration with Y. Maday. https://doi.org/10.48550/arXiv.2301.10196

#compchem #quantumcomputing New #preprint: Extension of the Trotterized Unitary Coupled Cluster to Triple Excitations. Nice work by @HaidarM54481494@twitter.com
https://doi.org/10.48550/arXiv.2212.12462

#compchem Good read: ACES: Optimized Alchemically Enhanced Sampling https://doi.org/10.1021/acs.jctc.2c00697

#compchem Good read: ωB97X-3c: A composite range-separated hybrid DFT method with a molecule-optimized polarized valence double-ζ basis set https://doi.org/10.1063/5.0133026

Nice package in my mail this morning. Thanks @HPC_Hyperion@twitter.com for highlightning our work. #HPC #supercomputing

#compchem Finally out @PhysRevA@twitter.com: Calculating the ground-state energy of benzene under spatial deformations with noisy #quantumcomputing. This work with W. Sennane & M. Rančić aimed to estimate the feasibility of using the UCC ansatz on near-term devices. https://doi.org/10.1103/PhysRevA.107.012416

Happy to speak at the 2023 CNRS-UIUC LIA annual meeting in Hauteluce. @INC_CNRS@twitter.com @UofIllinois@twitter.com #compchem https://lia-uiuc.cnrs.fr/

#compchem Good read: Weighted ensemble: Recent mathematical developments https://doi.org/10.1063/5.0110873

#compchem Good read: Understanding Density-Driven Errors for Reaction Barrier Heights https://doi.org/10.1021/acs.jctc.2c00953

Out with the old, in with the new. Happy New Year!

#compchem #HPC Latest #preprint: ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations. Important step for us towards #Exascale MD polarizable simulations with Tinker-HP @TINKERtoolsMD@twitter.com. Great work by Igor Chollet. https://doi.org/10.48550/arXiv.2212.08284

#compchem Preprint: 𝛽-actin plasticity is modulated by coordinated actions of histidine 73 methylation, nucleotide type, and ions. Great work by @AdrienSchahl@twitter.com from a long collaboration with @Matth_Chavent@twitter.com. Big thanks @prenbme@twitter.com @misterwalker@twitter.com. @TINKERtoolsMD@twitter.com https://doi.org/10.1101/2022.12.16.520803

#compchem Good read: ipie: A Python-Based Auxiliary-Field Quantum Monte Carlo Program with Flexibility and Efficiency on CPUs and GPUs https://doi.org/10.1021/acs.jctc.2c00934

#compchem Good read: Density-functional theory vs density-functional fits: The best of both https://doi.org/10.1063/5.0128996

#compchem New book chapter: Polarizable multiscale dynamics for probing solvent and complex environments. With the great @loco_daniele@twitter.com. @LCT_UMR7616@twitter.com @qubit_pharma@twitter.com https://doi.org/10.1039/9781839167676-00386

#compchem New #preprint: Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: from Force Fields to Machine Learning Potentials. Great work by @Thomas__Ple@twitter.com. @TINKERtoolsMD@twitter.com https://arxiv.org/abs/2212.03137