54 citations · 54 across the 1 of their papers we have counts for
2 papers
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.chem-ph2021
Local invertibility and sensitivity of atomic structure-feature mappings
Sergey N. Pozdnyakov, Liwei Zhang, Christoph Ortner +2
The increasingly common applications of machine-learning schemes to atomic-scale simulations have triggered efforts to better understand the mathematical properties of the mapping…