Optimized Effective Potential Method in Current-Spin Density Functional Theory

Details Optimized Effective Potential Method in Current-Spin Density Functional Theory Optimized Effective Potential Method in Current-Spin Density Functional Theory

2006-09-27

arxiv.org/abs/cond-mat/0609696v1

Physics

Condensed Matter

Materials Science

11 pages, 3 figures

Scientific paper

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.

Affiliated with

Also associated with

No associations

Rating

Optimized Effective Potential Method in Current-Spin Density Functional Theory does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Optimized Effective Potential Method in Current-Spin Density Functional Theory, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Optimized Effective Potential Method in Current-Spin Density Functional Theory will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-166974