Quantum computing promises leaps in chemistry and materials science, and PNNL is preparing to realize its potential with a collaborative approach.

Neural networks techniques enable the efficient capture of electron correlation effects in reduced-dimensionality spaces.

Developing a new scheme to more efficiently solve quantum chemistry problems.

Lauren Charles, a chief data scientist at PNNL, showcased the vital research coming out of her program at The National Academies Forum workshop in Washington, D.C., January 15–16, 2025.

Researchers have created an algorithm that slashes the calculations necessary to prepare and customize data for quantum computing.

A potential quantum advantage for fluid dynamics simulations from molecular to atmospheric scales with a new formula for success.

Pacific Northwest National Laboratory researchers developed a new theoretical method for studying highly correlated systems.

The search for dark matter includes expertise in radio frequency signal detection, quantum sensing, and high-energy physics at PNNL.

ARQUIN computational pipeline provides a holistic framework for simulating a system with distributed quantum computing ingredients.

Three PNNL researchers will receive five continuous years of funding for projects through highly competitive DOE Early Career Research Program awards.

Bylaska and team will aim to make computational design of functional materials more targeted, impactful, and user friendly through this award.

Researchers will explore climate, pathogens and energy-efficient microelectronics using 3 million node hours on the nation’s supercomputers.

A new approach validates quantum algorithms for low-energy nuclear physics applications

Research at PNNL and the University of Texas at El Paso are addressing computational challenges of thinking beyond the list and developing bioagent-agnostic signatures to assess threats.

As new paradigms in advanced computing take shape, computational chemistry researchers are finding new ways to solve challenging chemistry problems.