Effective screening medium method (ESM)

A method for first-principles calculation in treating charged systems and electronic structures of materials under electric fields for slab models (= models with periodic boundary conditions along two spatial coordinates in three dimension). In this method, one first imposes a periodic boundary condition for two directions, and an appropriate boundary condition for the other direction, and then solves the Poisson equation with Green’s function method. By this method, charged states and effect of applied electronic fields are appropriately taken into account. A number of first-principles calculation packages supports this method.

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