Quantum computers take a step into real materials science

Studying and designing novel materials is a central application of quantum mechanics. Chemists, material scientists, and physicists focus on subtle interactions in quantum materials and to uncover them they rely on sophisticated computational and experimental techniques. Computer simulations that connect microscopic quantum interactions to measurable material properties complement experimental data to connect structure to function — but classical computers can struggle to simulate those properties. Fortunately, scientists today have a new tool in their toolbox: quantum computers.

In new preprint, a team of researchers from Oak Ridge National Lab’s (ORNL’s) Quantum Science Center (QSC), Purdue University, Los Alamos Laboratory, the University of Illinois at Urbana-Champaign, the University of Tennessee, and IBM used quantum simulation to compute the energy-momentum spectrum of a well-studied magnetic material, KCuF$_{3}$