Lockheed Martin and IBM combine quantum computing with HPC in new research

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 systems — an important milestone for quantum chemistry and its applications in aerospace, sensing, and materials design. IBM® researchers believe that SQD is a prime candidate for near-term demonstrations of quantum advantage, as it allows researchers to combine the best of high-performance quantum computers and high-performance classical computers in tackling interesting simulation problems. Quantum computing for chemistry: Why now? Quantum chemistry has long stood out as one of the most promis ... Read full article.