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Relativistic density-functional theory with the optimized effective potential and self-interaction correction: Application to atomic structure calculations (Z=2–106)
Chu, Shih-I Tong, Xiao-Min
Chu, Shih-I
Tong, Xiao-Min
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Abstract
We present a self-interaction-free relativistic density-functional theory (DFT). The theory is based on the extension of our recent nonrelativistic DFT treatment with optimized effective potential (OEP) and self-interaction correction (SIC) [Phys. Rev. A 55, 3406 (1997)] to the relativistic domain. Such a relativistic OEP-SIC procedure yields an orbital-independent single-particle local potential with proper long-range Coulombic (-1/r) behavior. The method is applied to the ground-state energy calculations for atoms with Z=2–106. A comparison with the corresponding nonrelativistic OEP-SIC calculations and other relativistic calculations is made. It is shown that the ionization potentials (obtained from the highest occupied orbital energies) and individual orbital binding energies determined by the present relativistic OEP-SIC method agree well with the experimental data across the Periodic Table.
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This is the published version, also available here: http://dx.doi.org/10.1103/PhysRevA.57.855.
Date
1998-02-01
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American Physical Society
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Chu, Shih-I. & Tong, Xiao-Min. "Relativistic density-functional theory with the optimized effective potential and self-interaction correction: Application to atomic structure calculations (Z=2–106)." Phys. Rev. A 57, 855 – Published 1 February 1998. http://dx.doi.org/10.1103/PhysRevA.57.855.