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.
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K.; Bligaard, T.; Rossmeisl, J.; Christensen, C
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A two-scale analytical framework is derived showing nanomagnet chains under AC fields enter a collective heating regime with local temperature variations at the microkelvin level for realistic parameters.
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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.