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.
Title resolution pending
1 Pith paper cite this work, alongside 445 external citations. Polarity classification is still indexing.
1
Pith paper citing it
445
external citations · OpenAlex
fields
cond-mat.mtrl-sci 1years
2026 1verdicts
ACCEPT 1representative citing papers
citing papers explorer
-
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.