Optimized Effective Potential Method in Current-Spin Density Functional Theory
Abstract
Current-spin density functional theory (CSDFT) provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin- and orbital-degrees of freedom. Unlike in usual (spin-) density functional theory, approximations to the exchange-correlation energy based on the model of the uniform electron gas face problems in practical applications. In this work, explicitly orbital-dependent functionals are used and a generalization of the Optimized Effective Potential (OEP) method to the CSDFT framework is presented. A simplifying approximation to the resulting integral equations for the exchange-correlation potentials is suggested. A detailed analysis of these equations is carried out for the case of open-shell atoms and numerical results are given using the exact-exchange energy functional. For zero external magnetic field, a small systematic lowering of the total energy for current-carrying states is observed due to the inclusion of the current in the Kohn-Sham scheme. For states without current, CSDFT results coincide with those of spin density functional theory.
Cite
@article{arxiv.cond-mat/0609696,
title = {Optimized Effective Potential Method in Current-Spin Density Functional Theory},
author = {S. Pittalis and S. Kurth and N. Helbig and E. K. U. Gross},
journal= {arXiv preprint arXiv:cond-mat/0609696},
year = {2015}
}
Comments
11 pages, 3 figures