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Title: Hybrid approach to relativistic Gaussian basis functions: Theory and applications
Authors: Chaudhuri, R. K
Panda, P. K
Das, B. P
Keywords: Hartree-Fock-Roothan Equations;Many-Body Perturbation Theory;Ionization Potentials
Issue Date: Feb-1999
Publisher: The American Physical Society
Citation: Physical Review A, Vol. 59, No. 2, pp. 1187 - 1196
Abstract: We present a hybrid method to solve the relativistic Hartree-Fock-Roothan equations where the one- and two-electron radial integrals are evaluated numerically by defining the basis functions on a grid. This procedure reduces the computational costs in the evaluation of two-electron radial integrals. The orbitals generated by this method are employed to compute the ionization potentials, excitation energies, and oscillator strengths of alkali-metal atoms and elements of group IIIA through second-order many-body perturbation theory. The computed properties are in excellent agreement with the experiment and other correlated theories
ISSN: 1050 - 2947
???metadata.dc.relation.uri???: 10.1103/PhysRevA.59.1187
Appears in Collections:IIAP Publications

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