%0 Journal Article
%A Zech, Alexander
%A Aquilante, Francesco
%A Wesolowski, Tomasz A.
%T Homogeneity properties of the embedding potential in frozen-density embedding theory
%J Molecular Physics
%@ 0026-8976
%V 114
%N 7-8
%P 1199-1206
%D 2016
%K embedding
%K multi-level simulations
%K density functional theory
%K homogeneity
%K frozen-density embedding theory
%U http://www.tandfonline.com/doi/full/10.1080/00268976.2015.1125027#abstract
%R 10.1080/00268976.2015.1125027
%U http://archive-ouverte.unige.ch/unige:83820
%X In numerical simulations, based on frozen-density embedding theory, the independent variables describing the total system are the embedded wave function (Î¨A) and the density Â ÏB(r)Â Â representing the environment. Due to inhomogeneity of the non-electrostatic component of the total energy: Â EnadxcT[ÏA,ÏB] â â«Â ÏA(r) Â (Î´EnadxcT[ÏA,ÏB] /Â Î´ÏA(r)) Â dr Â Â , the expectation value of the embedding potential is not equal to the corresponding component of the total energy. The differences Â ÎnadxcTÂ =Â EnadxcT[ÏA,ÏB] â Â â«Â ÏA(r) Â (Î´EnadxcT[ÏA,ÏB] /Â Î´ÏA(r)) Â dr are evaluated using local and semi-local approximations for the functional Â EnadxcT[ÏA, ÏB] in two model systems representing embedded species weakly interacting with the environment. It is found that ÎnadxcTÂ is typically one order of magnitude smaller thanÂ EnadxcT[ÏA, ÏB] and decreases with the overlap betweenÂ ÏA(r) andÂ ÏB(r)Â .Â The kinetic- and exchange-correlation contributions to ÎnadxcTÂ cancel partially reducing its magnitude toÂ mHartrees. Compared to local approximation forÂ EnadxcT[ÏA, ÏB], the inhomogeneity is more pronounced in semi-local functionals.