Atomic inner-shell transitions: a density functional approach

Roy, Amlan K. ; Deb, B. M. (1997) Atomic inner-shell transitions: a density functional approach Physics Letters A, 234 (6). pp. 465-471. ISSN 0375-9601

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Electronic energies and densities corresponding to various inner-shell transitions have been calculated for both closed-shell (Be and Ne in the 1s ionization limit) and open-shell (Li, B and O) systems using a simple density-functional approach to excited states developed recently in our laboratory. By employing the work-function-based exchange potential of Harbola and Sahni, and the parametrized correlation potential of Lee, Yang and Parr, a nonrelativistic Kohn-Sham-type equation is solved numerically. Comparison with available literature data (both experimental and theoretical) indicates very good agreement in view of the well-known problems of density-functional theory in dealing with excited states.

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Deposited On:29 Oct 2010 11:28
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