Researchers at Argonne National Laboratory and the University of Chicago have developed an advanced computer modeling method that accurately predicts and fine-tunes key magnetic properties of molecular qubits, an achievement that represents a significant step toward engineering more reliable quantum technologies.
Qubits, the fundamental units of quantum information processing, are crucial for the development of future quantum computers and sensors capable of detecting atomic-scale signals in fields such as medicine and navigation. The new computational approach focuses on molecular qubits composed of chromium-based molecules embedded within host crystals. This method enables scientists to predict how these qubits’ magnetic energy levels, specifically zero-field splitting (ZFS) values, respond to changes in the crystal environment and chemical composition.
The research team, led by University of Chicago Professor Giulia Galli, demonstrated that manipulating the geometry of the host crystal and its electric fields can actively control the ZFS—a magnetic property essential for precise qubit operation and prolonged coherence times, or the duration a qubit remains effective. Their computational predictions closely matched experimental observations, validating the accuracy of their protocol.
Traditionally, molecular qubit design involved empirical testing of different materials and measuring their performance. This breakthrough introduces design rules that allow researchers to engineer qubits with specific properties tailored to applications such as quantum communication, sensing, or computing. The team’s interdisciplinary collaboration brought together chemists, materials scientists, and physicists to tackle the complex calculations required to predict qubit behavior from first principles.
This work, published in the Journal of the American Chemical Society, was supported by the Department of Energy’s Q-NEXT National Quantum Information Science Research Center, led by Argonne. The findings open new directions for simulation-driven design of molecular qubits, potentially accelerating advances in quantum technology development.