In a new paper published in The Journal of Chemical Theory and Computation, researchers from IBM Quantum® and Lockheed Martin demonstrate how a quantum computer can help accurately model the electronic structure of certain molecules. These so-called, “open-shell” molecules contain one or more unpaired electrons, making them difficult to simulate with classical methods alone. The new research marks the first application of the sample-based quantum diagonalization (SQD) technique to open-shell sys...