TY - JOUR
AU - Zech, Alexander
AU - Aquilante, Francesco
AU - Wesolowski, Tomasz A.
TI - Homogeneity properties of the embedding potential in frozen-density embedding theory
PY - 2016
JF - Molecular Physics
JA - Mol. Phys.
SN - 0026-8976
VL - 114
IS - 7-8
SP - 1199
EP - 1206
L1 - http://www.tandfonline.com/doi/abs/10.1080/00268976.2015.1125027#aHR0cDovL3d3dy50YW5kZm9ubGluZS5jb20vZG9pL3BkZi8xMC4xMDgwLzAwMjY4OTc2LjIwMTUuMTEyNTAyN0BAQDA=
L2 - http://www.tandfonline.com/doi/full/10.1080/00268976.2015.1125027
L3 - http://www.tandfonline.com/doi/full/10.1080/00268976.2015.1125027#abstract
L4 - http://www.unige.ch/sciences/chifi/publis/pics/double/ref01500.png
M3 - 10.1080/00268976.2015.1125027
UR - http://dx.doi.org/10.1080/00268976.2015.1125027
KW - embedding
KW - multi-level simulations
KW - density functional theory
KW - homogeneity
KW - frozen-density embedding theory
N2 - 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.
ID - 1500
ER -