Abstract
ABSTRACTIn numerical simulations, based on frozen-density embedding theory, the independent variables describing the total system are the embedded wave function (ΨA) and the density representing the environment. Due to inhomogeneity of the non-electrostatic component of the total energy: ), the expectation value of the embedding potential is not equal to the corresponding component of the total energy. The differences are evaluated using local and semi-local approximations for the functional EnadxcT[ρA, ρB] in two model systems representing embedded species weakly interacting with the environment. It is found that ΔnadxcT is typically one order of magnitude smaller than EnadxcT[ρA, ρB] and decreases with the overlap between and . The kinetic- and exchange-correlation contributions to ΔnadxcT cancel partially reducing its magnitude to mHartrees. Compared to local approximation for EnadxcT[ρA, ρB], the inhomogeneity is more pronounced in semi-local functionals.
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