The state of the art in experimental quantum bits (qubits), the analogue of a classical computational bit, requires extreme conditions, like mK temperatures since quantum decoherence is too fragile to maintain at higher temperatures. We will model a different kind of qubit based on phosphorescence. A theoretical study with the aim to discover of successful candidates for a room temperature qubit is proposed. Based on a modified organometallic model, inspired by the nitrogen vacancy selective intersystem crossing in diamond system. Tanabe-Sugano diagrams initial predict promising ligand types where these excited states may relax via phosphorescent emission. A combination of TD-DFT and DFT techniques for initial geometry optimization were performed with local resources. They were followed by a more quantitative – and much more expensive – STEOM-CCSD simulations with larger basis set for excited states and electro-paramagnetic resonance calculations, which thus necessitated the (Texas Advanced Computing Center) TACC resources. These TACC-derived simulations data outputs, from ORCA 5 and Gaussian 16, were used to train a machine learning algorithm to identify candidate complexes more quickly with promising qubit properties.

Photophysical properties simulation of d2, d6 and d8 metal complexes qubit candidates

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.