Configuration interaction approaches for solving quantum impurity models
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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Feb 11, 2020
- Source ID
- 10.1063/1.5131624
Entities
People
- Joseph E Subotnik
- Wenjie Dou
- Zuxin Jin
Organizations
- Air Force Office of Scientific Research
- University of Pennsylvania
- Yusuf Hamied Department of Chemistry