TY  - JOUR
A1  - Engel, Eberhard
T1  - Asymptotic behavior of exact exchange for slabs : beyond the leading order
T2  - Computation
N2  - Far outside the surface of slabs, the exact exchange (EXX) potential vx falls off as −1/z , if z denotes the direction perpendicular to the surface and the slab is localized around z=0 . Similarly, the EXX energy density ex behaves as −n/(2z) , where n is the electron density. Here, an alternative proof of these relations is given, in which the Coulomb singularity in the EXX energy is treated in a particularly careful fashion. This new approach allows the derivation of the next-to-leading order contributions to the asymptotic vx and ex . It turns out that in both cases, the corrections are proportional to 1/z2 in general.
KW  - density functional theory
KW  - exact exchange
KW  - slabs
KW  - asymptotic behavior
Y1  - 2018
UR  - http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/47226
UR  - https://nbn-resolving.org/urn:nbn:de:hebis:30:3-472267
SN  - 2079-3197
N1  - This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).
VL  - 6
IS  - 2, Art. 35
SP  - 1
EP  - 15
PB  - MDPI
CY  - Basel
ER  -