Solutions of the Dirac-Fock Equations for Atoms and Molecules
Esteban, Maria J.; Séré, Eric (1999), Solutions of the Dirac-Fock Equations for Atoms and Molecules, Communications in Mathematical Physics, 203, 3, p. 499-530. http://dx.doi.org/10.1007/s002200050032
TypeArticle accepté pour publication ou publié
Journal nameCommunications in Mathematical Physics
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Abstract (EN)The Dirac-Fock equations are the relativistic analogue of the well-known Hartree-Fock equations. They are used in computational chemistry, and yield results on the inner-shell electrons of heavy atoms that are in very good agreement with experimental data. By a variational method, we prove the existence of infinitely many solutions of the Dirac-Fock equations "without projector", for Coulomb systems of electrons in atoms, ions or molecules, with Z h 124, N h 41, N h Z. Here, Z is the sum of the nuclear charges in the molecule, N is the number of electrons.
Subjects / Keywordscomputational chemistry; Hartree-Fock equations; Dirac-Fock equations
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