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arXiv · 2009.11249

Electronic Structure for Multielectronic Molecules Near a Metal Surface

Junhan Chen·Zuxin Jin·Wenjie Dou·Joseph Subotnik
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Abstract

We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared with the numerical renormalization group theory (NRG) -- even in the limit of weak metal-molecule coupling strength but strong intramolecular electron-electron repulsion. Moreover, we extract what appear to be meaningful excitation energies as well. Our findings should lay the groundwork for future {\em ab initio} studies of charge transfer processes and bond making/breaking processes on metal surfaces.

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Junhan Chen, Zuxin Jin, Wenjie Dou, Joseph Subotnik. 2020-09-23. Electronic Structure for Multielectronic Molecules Near a Metal Surface. https://arxiv.org/abs/2009.11249

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