TY - JOUR

T1 - Optimized effective potential method in current-spin-density-functional theory

AU - Pittalis, S.

AU - Kurth, S.

AU - Helbig, N.

AU - Gross, E. K.U.

PY - 2006

Y1 - 2006

N2 - 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 the 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 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.

AB - 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 the 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 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.

UR - http://www.scopus.com/inward/record.url?scp=33845797047&partnerID=8YFLogxK

U2 - 10.1103/PhysRevA.74.062511

DO - 10.1103/PhysRevA.74.062511

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AN - SCOPUS:33845797047

SN - 1050-2947

VL - 74

JO - Physical Review A - Atomic, Molecular, and Optical Physics

JF - Physical Review A - Atomic, Molecular, and Optical Physics

IS - 6

M1 - 062511

ER -