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2/ By avoiding building the ansatz in the energy landscape strewn with local minima, the Overlap-ADAPT-VQE produces ultra-compact ansätze suitable for high-accuracy initializations of a new ADAPT procedure resulting in massive savings in circuit depth

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RT @jppiquem@twitter.com

New : Overlap-ADAPT-VQE: Practical Quantum Chemistry on Quantum Computers via Overlap-Guided Compact Ansätze. Great work by @ChemCesar@twitter.com (@qubit_pharma@twitter.com) & M. Hassan; nice theochem/maths interdiscipl. collab. with Y. Maday doi.org/10.48550/arXiv.2301.10

🐦🔗: twitter.com/jppiquem/status/16

New : 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. doi.org/10.48550/arXiv.2301.10

RT @RommieAmaro@twitter.com

Looking for an up-to-date overview of Brownian dynamics simulation algorithms, methods, software & applications?

Check out our open access @WIREs_Reviews@twitter.com w/ @Rebecca_Wade_C@twitter.com, Lane Votapka & Abraham Muniz-Chicharro

doi.org/10.1002/wcms.1649

🐦🔗: twitter.com/RommieAmaro/status

RT @Matth_Chavent@twitter.com

The GGMM 2023 - Young Modellers Conference webpage is now open: ggmm2023.sciencesconf.org

Early bird registration and abstract submission deadline: 17/03/2023

🐦🔗: twitter.com/Matth_Chavent/stat

RT @zlobin_as@twitter.com

There are lots of ways to trash your QM/MM with intra-backbone link atoms. And most software does not make it clear or prevent you from mistakes. Read to find out more! @JCIM_JCTC@twitter.com @ACSPublications@twitter.com pubs.acs.org/doi/abs/10.1021/a

🐦🔗: twitter.com/zlobin_as/status/1

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

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

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RT @JPhysChem@twitter.com

.@MaugerNastasia@twitter.com and @jppiquem@twitter.com introduce the Q-AMOEBA polarizable force field. Q-AMOEBA improves the original AMOEBA condensed phase water dynamics thanks to the explicit inclusion of nuclear quantum effects at classical molecular dynamics cost.
go.acs.org/3uF

🐦🔗: twitter.com/JPhysChem/status/1

Finally out @PhysRevA@twitter.com: Calculating the ground-state energy of benzene under spatial deformations with noisy . This work with W. Sennane & M. Rančić aimed to estimate the feasibility of using the UCC ansatz on near-term devices. doi.org/10.1103/PhysRevA.107.0

Good read.

RT @HuixRotllant@twitter.com

Check out our new manuscript in @jcp_papers@twitter.com: "An efficient electrostatic embedding QM/MM method using periodic boundary conditions based on particle-mesh Ewald sums and electrostatic potential fitted charge operators" doi.org/10.1063/5.0133646

🐦🔗: twitter.com/HuixRotllant/statu

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

Good read: State averaged CASSCF in AMOEBA polarizable water model for simulating nonadiabatic molecular dynamics with nonequilibrium solvation effects doi.org/10.1063/5.0131689

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