Solution of the Dirac equation using the Rayleigh-Ritz method: Flexible basis coupling large and small components. Results for one-electron systems
A. Bağcı, P. E. Hoggan
2016
Physical review. E
The use of Slater-type spinor orbitals in algebraic solution of the Dirac equation is investigated. The one- and two-center integrals constitute the matrix elements arising in generalized eigenvalue equation for one-electron atoms and molecules are evaluated over Slater-type spinor orbitals via ellipsoidal coordinates. These integrals are calculated through numerical global-adaptive method with Gauss-Kronrod numerical integration extension. The calculations are performed for electronic
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... of ground and excited states of one-electron atoms and diatomic molecules. The screening constants are allowed to be variationally optimum values for given nuclear separation. The obtained results are compaired with the results those found in the literature. The procedures discussed in this work are capable of yielding highly accurate relativistic two-center one-electron integrals for all ranges of orbital parameters. Besides provides an efficient way to overcome the problems that arise in relativistic calculations.
doi:10.1103/physreve.94.013302
pmid:27575231
fatcat:tw2zlbguz5dmrmxvqgplwvj2li