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A variational method for relativistic computations in atomic and molecular physics
Author(s) -
Dolbeault Jean,
Esteban Maria J.,
Séré Eric
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10549
Subject(s) - diatomic molecule , computation , spinor , discretization , eigenvalues and eigenvectors , physics , eigenfunction , dirac (video compression format) , numerical analysis , quantum mechanics , monotone polygon , classical mechanics , theoretical physics , mathematics , mathematical analysis , geometry , molecule , algorithm , neutrino
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
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