Researchers develop new computational method to predict qubit behavior

Scientists have developed a new molecular modeling approach to more accurately and efficiently predict the behavior of spin defects in materials like diamond and silicon carbide. These imperfections, which can act as stable qubits, are essential building blocks for future quantum technologies, including quantum sensors and computers.

The research, involving contributors from the Princeton Plasma Physics Laboratory and the University of Chicago Pritzker School of Molecular Engineering, focuses on simulating how these defects interact with light. A key breakthrough is the ability to model the entire optical cycle, specifically addressing the difficult process of internal conversion, where energy is transferred into the vibrations of surrounding atoms.

By concentrating complex calculations on small atomic clusters while accounting for the influence of the surrounding crystal, the method allows researchers to screen candidates for quantum technologies more effectively. The findings, published in ACS Central Science and Physical Review Letters, may also have applications in studying materials for renewable energy conversion and storage.