Martínez Group

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Martínez Group

Martínez Group

@mtzlab

Theoretical chemistry group at @Stanford, designing molecular systems from first principles. #theochem #compchem #terachem Led by @toddjmartinez

Stanford University Katılım Eylül 2020
382 Takip Edilen1.9K Takipçiler
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Diptarka Hait
Diptarka Hait@fullCIalchemist·
Identifying transition states often requires hundreds/thousands of ab initio calculations. We report a more efficient route by finding the shortest path (“geodesic”) between reactant and product on a machine-learned potential energy surface, without any ab initio calculations.
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Diptarka Hait
Diptarka Hait@fullCIalchemist·
Excited to share @mtzlab 's venture into periodic quantum chemistry. All-electron hybrid DFT on unit cells with hundreds (or few thousands) of atoms in the timescale of hours, with quadratic scaling vs system size. GPUs+Gaussian orbitals ftw. #compchem arxiv.org/abs/2410.22278
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Rui (Ray) Xu
Rui (Ray) Xu@DrRuiXu·
My research group at @USC is #hiring. We have multiple PhD and postdoc positions in Spring and Fall 2025. Interested candidates can email me with CV and research interests. Check our website for details: xu-group-usc.com. Please kindly RT 👍 #USC #PhDposition #Postdocs
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Martínez Group
Martínez Group@mtzlab·
Our contribution to the cyclobutanone photochemistry prediction challenge has been published @JChemPhys. Using EOM-CCSD & TDDFT with ab-initio multiple spawning, we estimate a few ps lifetime for the S2 state, leading to relatively slow photodissociation. doi.org/10.1063/5.0203…
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Martínez Group
Martínez Group@mtzlab·
Quantum Chemistry at massive scale! Our new open source systems, BigChem and ChemCloud, parallelize calculations across hundreds of nodes (or GPUs) simultaneously while achieving linear performance gains. Give them a try in your lab today🙌 @JChemPhys doi.org/10.1063/5.0190…
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Martínez Group
Martínez Group@mtzlab·
Our new article in @JCIM_JCTC, led by Andreas Hillers-Bendtsen, presents a new strategy for achieving quartic computational scaling of coupled cluster ground-state energies, by using tensor hypercontraction (THC) in cluster perturbation theory. doi.org/10.1021/acs.jc…
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Martínez Group
Martínez Group@mtzlab·
Check out our contribution to the prediction challenge for the photochemistry of cyclobutanone. Using EOM-CCSD & TDDFT with ab-initio multiple spawning, we estimate a few ps lifetime for the S2 state, leading to relatively slow photodissociation. arxiv.org/abs/2402.10710
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Martínez Group@mtzlab·
Our paper on the nonadiabatic dynamics of polaritons are now available in @JPhysChem, doi.org/10.1021/acs.jp…. Led by @bhaskar_98, we applied ab initio multiple spawning (AIMS) to simulate the photochemistry of salicylideneaniline coupled to a cavity photon.
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Keşfet

@JPhysChem @UCB_Chemistry @fullCIalchemist @USC @EliPieri90 @arwalker_on_gpu @nancyzmn @JChemPhys