Electronic Structure for Multielectronic Molecules Near a Metal Surface
Chemical Physics
2020-09-24 v1
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.
Cite
@article{arxiv.2009.11249,
title = {Electronic Structure for Multielectronic Molecules Near a Metal Surface},
author = {Junhan Chen and Zuxin Jin and Wenjie Dou and Joseph Subotnik},
journal= {arXiv preprint arXiv:2009.11249},
year = {2020}
}