Relativistic optimized potential method for open-shell systems

D. Ködderitzsch, H. Ebert, and E. Engel
Phys. Rev. B 77, 045101 – Published 2 January 2008

Abstract

A formulation of the relativistic optimized potential method (ROPM) within spin-density functional theory is presented. Various forms of the corresponding ROPM equations are given that allow to determine the spin-averaged and spin-dependent exchange-correlation fields. For a numerical basis-set-free implementation of the scheme, we use the exact exchange. Results are presented for a number of free atoms that demonstrate the implication of the fully relativistic approach as well as the impact of making use of the Krieger-Li-Iafarate approximation. The application of the present ROPM scheme to solids is briefly discussed.

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  • Received 19 September 2007

DOI:https://doi.org/10.1103/PhysRevB.77.045101

©2008 American Physical Society

Authors & Affiliations

D. Ködderitzsch1, H. Ebert1, and E. Engel2

  • 1Department Chemie und Biochemie, Physikalische Chemie, Ludwig-Maximilians-Universität München, Butenandtstraße 11, D-81377 München, Germany
  • 2Institut für Theoretische Physik, J. W. Goethe-Universität Frankfurt, Max-von-Laue-Straße 1, D-60438 Frankfurt/Main, Germany

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Vol. 77, Iss. 4 — 15 January 2008

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