Why I’m Making the Switch to marimo Notebooks - Towards Data Science
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A molecular modeling approach identifies boron- and oxygen-containing diamond defects as promising candidates for quantum technologies. The calculations focus on small atomic clusters while retaining the surrounding crystal’s influence, making sophisticated quantum chemistry more manageable. The predictions help screen candidates, but practical qubit performance still requires tests of coherence, stability and other properties. Tiny imperfections in diamond could offer new ways to store and read quantum information. The challenge is deciding which defects deserve the time and expense of experimental testing. A computational study now brings tools from molecular chemistry to that search, identifying promising boron- and oxygen-containing candidates. John Mark P. Martirez, a staff research scientist at the U. S. Department of Energy’s Princeton Plasma Physics Laboratory, reports the work in ACS Central Science. His approach concentrates demanding calculations on a small group of atoms surrounding a defect. Crucially, the model still accounts for the influence of the diamond crystal beyond that group.
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