Project Grant 2154832

This $222,559 National Science Foundation project grant supports the development of new computational tools for characterizing charge transport processes at the quantum level by Professors Erik Hoy of Rowan University and Andrew Sand of Butler University. Funded under the Mathematical and Physical Sciences program, this three-year award will see the joint research team create multi-configurational methods based on multi-configuration pair density functional theory combined with non-equilibrium Green's functions to better understand non-classical charge transport phenomena in nanoscale electronics, such as reversed conductance decay. Key objectives include new effective Hamiltonians and self-consistent optimization schemes for multi-configurational Green's function transport theories. Integration into an open-source Python framework will allow characterization of multi-reference correlation effects in quantum transport. Insights gained will enhance the scientific community's understanding of quantum charge transport mechanisms like Coulomb blockades and Kondo resonances.