Solutions to quasi-relativistic multi-configurative HartreeFock equations in quantum chemistry

Carlos Argaez, Michael Melgaard

Research output: Contribution to journalArticlepeer-review

Abstract

We establish the existence of infinitely many distinct solutions to the multi-configurative HartreeFock type equations for N-electron Coulomb systems with quasi-relativistic kinetic energy -α- 2Δxn+α-4-α-2 for the nth electron. Finitely many of the solutions are interpreted as excited states of the molecule. Moreover, we prove the existence of a ground state. The results are valid under the hypotheses that the total charge Ztot of K nuclei is greater than N-1 and that Ztot is smaller than a critical charge Zc. The proofs are based on a new application of the LionsFangGhoussoub critical point approach to nonminimal solutions on a complete analytic HilbertRiemann manifold, in combination with density operator techniques.

Original languageEnglish
Pages (from-to)384-404
Number of pages21
JournalNonlinear Analysis, Theory, Methods and Applications
Volume75
Issue number1
DOIs
Publication statusPublished - Jan 2012
Externally publishedYes

Keywords

  • Abstract critical point theory
  • Density operator techniques
  • Multiple solutions
  • PalaisSmale sequences
  • Semilinear elliptic equations

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