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Alignment of electrostatic potential between different atomic configurationsis necessary for first-principles calculations of band offsets acrossinterfaces and formation energies of charged defects. However, strongoscillations of this potential at the atomic scale make alignment challenging,especially when atomic geometries change considerably from bulk to the vicinityof defects and interfaces. We introduce a method to suppress these strongoscillations by eliminating the deep wells in the potential at each atom. Wedemonstrate that this method considerably improves the system-size convergenceof a wide range of first-principles predictions that depend on alignment ofelectrostatic potentials, including band offsets at solid-liquid interfaces,and formation energies of charged vacancies in solids and at solid surfaces invacuum. Finally, we use this method in conjunction with continuum solvationtheories to investigate energetics of charged vacancies at solid-liquidinterfaces. We find that for the example of an NaCl (001) surface in water,solvation reduces the formation energy of charged vacancies by 0.5 eV:calculation of this important effect was previously impractical due tocomputational cost in molecular-dynamics methods.

First-principles electrostatic potentials for reliable alignment at interfaces and defects