Bulk boundary conditions plus density-matrix locality let Kohn–Sham DFT compute surface and adsorption energies on a localized surface domain that matches slab accuracy.
K.; Studt, F.; Abild-Pedersen, F.; Bligaard, T.Fundamental concepts in heterogeneous catalysis; John Wiley & Sons, 2014
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Bulk Boundary Condition for Surface Calculations in Density Functional Theory
Bulk boundary conditions plus density-matrix locality let Kohn–Sham DFT compute surface and adsorption energies on a localized surface domain that matches slab accuracy.