Explore tweets tagged as #Functionals
Designed for long-term use, this bench is framed by a powder-coated steel and aluminum body that scales from large communal settings to more intimate outdoor spaces. ben by KASCHKASCH x functionals #designwanted #design #outdoordesign
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I have these gorgeous Inside out functionals made by @ theghostofchristmas available! Pipes $80 🔥 Chillums $40 +7 to ship in the U.S. DM to scoop 🤙
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New preprint! With @JosephJGair1 + the Gair lab @MSUChem, we built a set of strained conformers for benchmarking DFT functionals and NNPs. Our new benchmark set, "Wiggle150", is substantially harder than previous conformational benchmarks, with an avg ∆E of 103 kcal/mol.
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[optimal transport/gradient flow] New paper with Alex Mielke📢 Exploring Fisher-Rao vs Hellinger & LSI/PL inequalities for Wasserstein-Fisher-Rao (hint: no global LSI for WFR😱). Comprehensive analysis of flows for relative entropy functionals in W & FR https://t.co/uwgiFodTSt
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近くで見たいときには手鏡として取り外せる、ルームミラー。 Mirror Mirror | Functionals, Jan Habraken | 057r2
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#PRBTopDownload: #MachineLearning semilocal exchange-correlation functionals for Kohn-Sham #DensityFunctionalTheory of the #HubbardModel E. Cronin et al., Phys. Rev. B 112, 195103 – Published 3 November, 2025 ➡️ https://t.co/XDQIzxKgBG
#OpenAccess #condmat #physics @APSPhysics
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Day 40: conference day 3, presented my research work, attended lectures on DFT functionals
Day 39: conference day 2, attended more lectures on DFT and material space exploration thinking about writing a more detailed account in a few days.
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Advancing Computational Chemistry: The Power of Hybrid DFT Functionals B3LYP: The Cornerstone of Hybrid DFT Accuracy B3LYP, a hybrid density functional theory (DFT) method, combines the Becke exchange functional with the Lee-Yang-Parr correlation functional to achieve
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3 long years I’ve been trying to find a hundo Larvitar, have 2 functionals but to finally have the 4* entry
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Hohenberg-Kohn Theorem Gets a Finite-Lattice Reality Check •• A novel method uses diffusion-like dynamics to compute exact density functionals on lattices, bypassing traditional variational hurdles. In infinite spaces, it’s a theorem; on lattices, it’s a suggestion– finiteness
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“Heuristic” built modern computational physics: Monte Carlo, simulated annealing, DMRG, density functionals, neural networks... Pragmatic approaches that advance our understanding of Nature.
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Gold-Standard Chemical Database 137 (GSCDB137): A Diverse Set of Accurate Energy Differences for Assessing and Developing Density Functionals #machinelearning #compchem
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Absolute pleasure to be back in Lausanne for Psi-k to give an invited talk — even if Nicola Marzari and Leeor Kronik stole a lot of my thunder with (excellent) plenary talks! If you're at Psi-k come along to Room 4 at 10:15 to find out more about our work on Koopmans functionals.
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Completed NPTEL+ workshop on DFT with discussions on KS theory, the XC functionals and also basis sets for molecular and periodic calculations. Thanks to the teaching assistants, Saurabh, Anu and Akshaya. Grateful to receive positive feedback from the participants @AshokaUniv
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Ant Colony Optimization for Density Functionals in Strongly Correlated Systems https://t.co/wKg67siias アリの巣最適化のDFT計算への応用、そんな手法があるのか
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"This paper studies the semiparametric estimation and inference of integral functionals on submanifolds, which arise naturally in a variety of econometric settings." NEW Discussion Paper by Xiaohong Chen & Wayne Yuan Gao: https://t.co/anqw7UAmeo
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