English

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 X2X_2 in the Kohn-Sham density functional theory setting, where XX can be any element with NN electrons. We prove that when the two atoms in the system are torn infinitely far apart, the energy of the system convergences to minα[0,N](IαX+I2NαX)\min \limits_{\alpha \in [0,N]} \big( I^{X}_{\alpha} + I^{X}_{2N-\alpha} \big), where IαXI^{X}_{\alpha} denotes the energy of the atom with α\alpha electrons surrounding it. Depending on the "strength" of the exchange this minimum might not be equal to the symmetric splitting 2INX2I^{X}_{N}. We show numerically that for the H2H_2-molecule with Dirac exchange this gives the expected result of twice the energy of a H-atom 2I1H2 I^{H}_1.

Keywords

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}
}
R2 v1 2026-06-23T19:27:33.927Z