Computers have made it easier than ever before to design the perfect material for a given problem: Scientists can create a ...

Studying and designing novel materials is a central application of quantum mechanics. Chemists, materials scientists, and physicists focus on subtle interactions in quantum materials and to uncover ...

Researchers from the Department of Energy's Quantum Science Center (QSC) headquartered at Oak Ridge National Laboratory (ORNL) have achieved a significant milestone by demonstrating the first digital ...

More stable and efficient materials for solar cells are needed in the green transition. So-called halide perovskites are highlighted as a promising alternative to today's silicon materials.

Sandia National Laboratories scientist Rémi Dingreville has co-developed a way to speed up virtually any kind of computer simulation, a ubiquitous research tool across science and industry.

A new AI framework called THOR is transforming how scientists calculate the behavior of atoms inside materials. Instead of relying on slow simulations that take weeks of supercomputer time, the system ...