Quantum devices harness the principles of quantum mechanics to unlock powerful new capabilities in computing, data storage, sensing and beyond. Miniaturization and ruggedization of quantum devices drive the advance of quantum technologies, and as these technologies move closer to real-world applications, researchers face a challenge: how to accurately model and engineer quantum devices at an atomic scale. 

One stumbling block is the lack of predictive simulation tools. While simplified models capture the basic physics of quantum devices, practical advances require engineering at the atomic scale. Simulating real devices requires extremely expensive simulations of “strong” many-body electron correlation.  

Louise Dilworth Davis College of Science & Engineering researchers in the Janesko group within TCU’s Department of Chemistry & Biochemistry are addressing this challenge by developing new models that better leverage the chemical structures of real devices, focusing computational effort on “strong” correlations one piece at a time.  

Their latest publication in APL Computational Physics reports simulations of a record-breaking quantum system involving 100 entangled nitrogen atoms and 300 strongly correlated electrons. The work represents a significant step in accelerating these new methods for engineering real molecular quantum devices. 

 “Advancing quantum technology is a priority in Texas and nationwide,” said Ben Janesko, professor of chemistry and biochemistry. “Simulating the atomic-scale details of quantum systems will be an important step in developing practical miniaturized quantum devices. With this work, we’re trying to make simulation methods from materials science more directly applicable to entangled, strongly correlated quantum devices.” 

The Janesko Group continues to refine these methods with the goal of accelerating the engineering of next-generation quantum technologies.  

-McKenzie Lane