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Wiley, International Journal of Quantum Chemistry, 3(93), p. 149-155, 2003

DOI: 10.1002/qua.10549

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A variational method for relativistic computations in atomic and molecular physics

Journal article published in 2003 by Jean Dolbeault ORCID, Maria J. Esteban, Eric Séré
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Abstract

This article is devoted to a two-spinor characterization of energy levels of Dirac operators based at a theoretical level on a rigorous variational method, with applications in atomic and molecular physics. This provides a numerical method that is free of the numerical drawbacks 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. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 93: 149–155, 2003