55 citations · 211 across the 10 of their papers we have counts for
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cond-mat.mtrl-sci2023
Accurate and efficient treatment of spin-orbit coupling via second variation employing local orbitals
Cecilia Vona, Sven Lubeck, Hannah Kleine +2
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, w…
physics.comp-ph2023★ 1 cited
Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models
Daniel T. Speckhard, Christian Carbogno, Luca Ghiringhelli +3
The numerical precision of density-functional-theory (DFT) calculations depends on a variety of computational parameters, one of the most critical being the basis-set size. The ult…