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20192025
most citedAll-electron fully relativistic Kohn-Sham theory for solids based on the Dirac-Coulomb Hamiltonian and Gaussian-type functions

38 citations · 87 across the 8 of their papers we have counts for

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cond-mat.other2024★ 1 cited

Electric-field gradients at the nuclei from all-electron, four-component relativistic density-functional theory using Gaussian-type orbitals

Marc Joosten, Michal Repisky, Marius Kadek +2

We present an all-electron, four-component relativistic implementation of electric field gradients (EFGs) at the nuclei using Gaussian-type orbitals and periodic boundary condition…