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- W4286229683 abstract "We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like wavefunction where frontier orbitals are allowed to be nonorthogonal versus (ii) a fully non-orthogonal configuration interaction wavefunction based on constrained Hartree-Fock states. We test both the strong and weak metal-molecule hybridization ($Gamma$) limits as well as the strong and weak electron-electron repulsion (U) limits. We obtain accurate results as compared with exact numerical renormalization group (NRG) theory, recovering charge transfer states where appropriate. The current framework should open a path to run molecular non-adiabatic dynamics on metal surfaces." @default.
- W4286229683 created "2022-07-21" @default.
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- W4286229683 date "2022-07-18" @default.
- W4286229683 modified "2023-09-23" @default.
- W4286229683 title "Active Spaces and Non-Orthogonal Configuration Interaction Approaches for Investigating Molecules on Metal Surfaces" @default.
- W4286229683 doi "https://doi.org/10.48550/arxiv.2207.08727" @default.
- W4286229683 hasPublicationYear "2022" @default.
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