Microsoft bolsters quantum platform with gen AI, molecular simulation capabilities

Density Functional Theory (DFT) is a method used across a variety of molecular simulations that helps researchers to simulate and study the electronic structure of atoms, molecules and nanoparticles, as well as surfaces and interfaces. Such DFT simulations can be complex and compute-intensive to optimize and run, often requiring the use of supercomputers.

Microsoft has now added Accelerated DFT as a managed service to Azure Quantum Elements to run these simulations at what the company said is “an unprecedented speed;” that is, an order of magnitude faster compared to PySCF, a widely used open-source DFT code, according to the post.

“This brings us closer to a new paradigm for scientific discovery, where advanced AI and digital tools are more accessible than ever to scientists, students, and labs across industries,” Zander said.