02-153 J. Dolbeault, M.J. Esteban, E. Sere

A variational method for relativistic computations in atomic and molecular physics. (3618K, Postscript) Mar 27, 02

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Abstract. This paper is devoted to the numerical computation of energy levels of Dirac operators with applications in atomic and molecular physics. Our approach is based at a theoretical level on a rigourous variational method. This provides a numerical method which is free of the numerical drawbacks which are often present in discretized relativistic approaches. It is moreover independent of the geometry and monotone: eigenvalues are approximated from above. We illustrate our numerical approach by the computation of the ground state in atomic and diatomic configurations using B-splines.

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