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Spurious states of the dirac equation in a finite basis set
Authors:I. I. Tupitsyn  V. M. Shabaev
Affiliation:(1) Research Institute of Physics, St. Petersburg State University, Peterhof, 198504, Russia
Abstract:The occurrence of spurious states for the Dirac equation in a finite basis set is considered. For a Coulomb central-field potential, the spectra of the radial Dirac operator in a finite basis set (without using the kinetic balance) are shown to coincide for two different values of the relativistic quantum number κ that differ in sign. For an attractive Coulomb potential, this means that, for any basis set, spurious states p 1/2, d 3/2, … (κ > 0) arise, whose energies exactly coincide with energies of the states 1s 1/2, 2p 3/2, … (κ < 0), respectively. In addition, the negative spectra of the Dirac operator in a finite basis set for κ > 0 and κ < 0 also coincide.
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