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Relativistic density functional theory posed in terms of difference equations

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Abstract

Because real atoms have ground states, while relativistic Hamiltonians do not, there is a first-principles reason to treat relativistic problems by means of density functional theory (DFT). Here, such a relativistic DFT is presented in terms of difference equations, which arise in turn from discretized differential equations. Two explicit examples considered are: (i) harmonically confined independent Fermions filling an arbitrary number of closed shells, and (ii) hydrogen-like atomic ions for arbitrary atomic number Z. These findings are then compared and contrasted with wave function theories, going back at least to Wall. Finally, some proposals are put forward for future work, both theoretical and experimental, bearing on relativistic DFT formulated in terms of low-order difference equations. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005

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