Developing Reliable Computational Models for Redox-Induced Electron Transfer
Spintronic materials have the potential to improve the density of computer memory and the speed of computer chips. The key feature of spintronic materials is that electronic changes (e.g., electron addition to a molecule) are coupled to changes in magnetic properties. We are particularly interested in transition-metal compounds that undergo redox-induced electron transfer (RIET) because these molecules have unique electronic and magnetic properties. Unfortunately, existing computational models for these molecules are unreliable because the most popular computational approach for RIET molecules (density functional theory, DFT) is unreliable, and because even in cases where DFT is accurate, current software often fails to solve the resulting equations. By systematically exploring RIET at a fundamental level, we will elucidate the reasons DFT fails and develop new, more reliable, approaches. These new methods will be applicable to many other problems too, including problems related to solar energy and industrial chemical manufacturing.