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cond-mat.mtrl-sci2026
Band Structure Modulation of ZrO2 Nanoparticles for Control of CO Adsorption Properties: A Combined Density Functional Theory - Density Functional Tight Binding Study
Kexin Chen, William Dawson, Aulia Sukma Hutama +4
We present a combined density functional theory (DFT) and density functional tight binding (DFTB) study of zirconia (ZrO2) nanoparticles of experimentally relevant sizes of several…
physics.chem-ph2026
ML and AI for density functional theory: different priorities for Kohn-Sham and orbital-free DFT, for electronic and nuclear DFT
Xin-Hui Wu, Sergei Manzhos
We overview similarities and, importantly, differences in computational bottlenecks and accuracy requirements that can be addressed with machine learning (ML) and artificial intell…