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This paper introduces a bulk boundary condition formalism tailored for surface calculations within Kohn-Sham density functional theory, leveraging the nearsightedness of electronic interactions to focus computations on a localized surface region. By imposing bulk values on the electron density and electrostatic potential, the method efficiently computes energy and atomic forces using density-matrix-based expressions. The results from surface and adsorption energy calculations validate the approach's accuracy and efficiency, marking a significant advancement in surface science within DFT.
By confining calculations to a localized surface region, this method achieves unprecedented accuracy and efficiency in density functional theory for surface interactions.
We present a bulk boundary condition formalism for surface calculations in Kohn--Sham density functional theory. The approach exploits the nearsightedness of electronic interactions in real space to restrict the calculation to a localized surface region. Within this region, the electron density is evaluated by leveraging the decay of the density matrix, with bulk values imposed on the density and electrostatic potential in the interior, and the electrostatic potential solved subject to bulk boundary conditions. The energy and atomic forces are computed using density-matrix-based expressions. Through representative calculations of surface and adsorption energies, we demonstrate the accuracy and efficiency of the proposed formalism.
