Dissociation limit in Kohn-Sham density functional theory
Mathematical Physics
2021-07-29 v2 Analysis of PDEs
math.MP
Abstract
We consider the dissociation limit for molecules of the type in the Kohn-Sham density functional theory setting, where can be any element with electrons. We prove that when the two atoms in the system are torn infinitely far apart, the energy of the system convergences to , where denotes the energy of the atom with electrons surrounding it. Depending on the "strength" of the exchange this minimum might not be equal to the symmetric splitting . We show numerically that for the -molecule with Dirac exchange this gives the expected result of twice the energy of a H-atom .
Cite
@article{arxiv.2010.09639,
title = {Dissociation limit in Kohn-Sham density functional theory},
author = {Sören Behr and Benedikt R. Graswald},
journal= {arXiv preprint arXiv:2010.09639},
year = {2021}
}