54 citations · 107 across the 3 of their papers we have counts for
3 papers
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…
physics.comp-ph2020★ 48 cited
A deep neural network for molecular wave functions in quasi-atomic minimal basis representation
M. Gastegger, A. McSloy, M. Luya +2
The emergence of machine learning methods in quantum chemistry provides new methods to revisit an old problem: Can the predictive accuracy of electronic structure calculations be d…