Molecular electronics have been a topic of intense study due to their unique charge transport characteristics which can be controlled at the quantum level. Our Rowan University Quantum Transport (pyRUQT) software package provides unique non-equilibrium Green's function (NEGF) based methods for treating electron correlation effects in molecular electronics. RUQT allows for the use of multireference methods such as multiconfigurational pair density functional and 2-electron reduced density matrix theories within NEGF transport equations. We have recently developed a python-based version, pyRUQT, which allows the use of significantly larger electrode models than was possible with the original RUQT software without changing the underlying electronic structure methodologies. We use these to study important and overlooked molecular effects such as electron correlation. With the aid of pyRUQT, we investigated several series of petroleum-derived molecular resistors and switches and examine transport phenomena for potential multireference correlation effects.

Modeling multireference effects in petroleum-derived molecular electronics using non-equilibrium Green's functions and Python

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.