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.

11 pages, 3 figures

References in corpus (3)

• Testing of two-dimensional local approximations in the current-spin and spin-density-functional theories
• Exact-Exchange Spin-Current Density-Functional Theory
• On the degeneracy of atomic states within exact-exchange (spin-) density functional theory

Cited by in corpus (7)

• Quantum Theory of Orbital Magnetization and its Generalization to Interacting Systems
• The choice of basic variables in current-density functional theory
• Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory
• Gaussian approximations for the exchange-energy functional of current-carrying states: Applications to two-dimensional systems
• Exchange-correlation orbital functionals in current-density-functional theory: Application to a quantum dot in magnetic fields
• Physical spin torques from exactly constrained exchange-correlation torques
• Exact-exchange density functional theory of the integer quantum Hall effect: strict 2D limit