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Configuration interaction approaches for solving quantum impurity models.
Jin, Zuxin; Dou, Wenjie; Subotnik, Joseph E.
Afiliação
  • Jin Z; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.
  • Dou W; Department of Chemistry, University of California Berkeley, Berkeley, California 94720, USA.
  • Subotnik JE; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.
J Chem Phys ; 152(6): 064105, 2020 Feb 14.
Artigo em Inglês | MEDLINE | ID: mdl-32061216
ABSTRACT
We develop several configuration interaction approaches for characterizing the electronic structure of an adsorbate on a metal surface (at least in model form). When one can separate the adsorbate from the substrate, these methods can achieve a reasonable description of adsorbate on-site electron-electron correlation in the presence of a continuum of states. While the present paper is restricted to the Anderson impurity model, there is hope that these methods can be extended to ab initio Hamiltonians and provide insight into the structure and dynamics of molecule-metal surface interactions.

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Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Idioma: Inglês Revista: J Chem Phys Ano de publicação: 2020 Tipo de documento: Artigo País de afiliação: Estados Unidos