54 citations · 107 across the 3 of their papers we have counts for
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cond-mat.mtrl-sci2024★ 5 cited
Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations
Pavel Stishenko, Adam McSloy, Berk Onat +4
Modern software engineering of electronic structure codes has seen a paradigm shift from monolithic workflows towards object-based modularity. Software objectivity allows for great…
cond-mat.mtrl-sci2021★ 54 cited
Equivariant analytical mapping of first principles Hamiltonians to accurate and transferable materials models
Liwei Zhang, Berk Onat, Geneviève Dusson +5
We propose a scheme to construct predictive models for Hamiltonian matrices in atomic orbital representation from ab initio data as a function of atomic and bond environments. The…