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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…
cond-mat.mtrl-sci2017★ 2 cited
Discretization error cancellation in electronic structure calculation: a quantitative study
Eric Cancès, Geneviève Dusson
It is often claimed that error cancellation plays an essential role in quantum chemistry and first-principle simulation for condensed matter physics and materials science. Indeed,…