A new computational technique developed by a researcher at the US Department of Energy's Princeton Plasma Physics Laboratory (PPPL) could speed up the discovery of diamond materials for future quantum computers and highly sensitive sensors.
The method simplifies the process of identifying promising quantum materials by treating tiny imperfections in diamonds as individual molecules, allowing scientists to predict their behaviour more quickly and accurately.
The findings, recently published in ACS Central Science, have already revealed potential new candidates for quantum computing and sensing technologies.
One major challenge in quantum technology is finding materials capable of maintaining delicate quantum states under practical conditions. Diamond defects are particularly promising because some of their quantum properties remain useful at room temperature.
These materials could help develop quantum sensors with greater precision than conventional instruments and quantum computers capable of solving certain complex problems much faster than today's supercomputers.
How diamond imperfections create qubits
Although diamonds consist of carbon atoms, their usefulness in quantum technology comes from imperfections in their crystal structure. These defects occur when carbon atoms are missing or replaced by atoms of other elements.
The surrounding atoms can form qubits, the basic units that store and process quantum information.
Mark Martirez, a staff research scientist at PPPL, developed a technique that examines small clusters of 16 to 30 atoms surrounding a defect instead of modelling a much larger diamond structure.
By treating these clusters as separate molecules, researchers can apply established computational methods from chemistry to study their quantum properties with greater efficiency.
The approach has helped identify promising defects involving boron and oxygen that could serve as new qubits.
Different defects offer different possibilities
Previously, much of the research focused on nitrogen-vacancy centres, where a nitrogen atom replaces carbon and an adjacent carbon position remains empty. Such defects can emit red light under laser illumination.
The newly identified oxygen-related defects can produce blue light, while boron-related defects emit ultraviolet light.
These different optical responses could allow several types of qubits to operate within a single device, enabling researchers to manipulate one group without disturbing another.
Martirez said the findings could also encourage greater collaboration between chemists and physicists in developing quantum technologies.
He believes advances in quantum computing could eventually improve molecular research, including studies of proteins and other complex biological structures, with potential applications in pharmaceutical and materials science.
Source: Science Daily