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Faster molecular simulations identify promising diamond defects for quantum computers and sensors

Faster molecular simulations identify promising diamond defects for quantum computers and sensors

phys.org 13.10.2026 23:20 6 views
A faster way of finding the best diamond-based materials for quantum computers has been developed by a researcher at the U.S. Department of Energy's (DOE) Princeton Plasma Physics Laboratory (PPPL). The new approach has

This article has been reviewed according to Science X's editorial process and policies. Editors have highlighted the following attributes while ensuring the content's credibility: A faster way of finding the best diamond-based materials for quantum computers has been developed by a researcher at the U.S. Department of Energy's (DOE) Princeton Plasma Physics Laboratory (PPPL).

The new approach has already identified promising materials for practical quantum sensors and computers that could one day transform scientific research as a whole. The research was recently published in the journal ACS Central Science and has already garnered attention from other experts in the field. Many types of materials are currently being considered for use in quantum technology, but most can only hold a stable quantum state when chilled to extreme temperatures.

Diamond-based materials, however, offer promising alternatives because they are functional at room temperature. This is just one way that PPPL continues to advance strategic national priorities, such as creating the technology of the future. Quantum technology is critical because the sensors would be more sensitive and accurate than anything currently available, and quantum computers would be able to handle highly complex problems far faster than any traditional supercomputer on Earth today.

But pure diamond, which is made entirely of carbon atoms, won't work. Defects in the diamond are essential for storing and processing information. A defect might mean a carbon atom is missing from its usual spot, a different kind of atom has taken its place, or both.

The clusters of atoms closest to a defect form the fundamental information-processing unit of a quantum computer or sensor, known as a qubit. Simulating qubits has traditionally been a computational nightmare. Mark Martirez, a staff research scientist at PPPL, has solved this by "carving out" a small cluster of just 16 to 30 atoms around the defect.

By treating this cluster as an isolated molecule, he can apply highly accurate tools that chemists have been using for decades to study simple compounds. "Because we're treating the qubits as molecules, the cost of calculating these defects is equivalent to the cost of just modeling a simple molecule," Martirez said. "This method really opened the floodgates" in terms of how qubits can be assessed.

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