Trained on quantum data, a new model makes computations more accurate while keeping computer costs low ...

Reiher was referring to work published earlier this year by Meta, the owner of Facebook and Instagram. Meta released its open molecule dataset or OMol25 – the largest ever dataset of quantum chemistry ...

INTRODUCTION: Density functional theory (DFT) is a widely used method for calculating the electronic properties of materials. The method is based on the idea of approximating the many-electron wave ...

Electricity flows through our cables, but some energy is lost as heat. These losses could be avoided thanks to superconductors: materials capable of carrying current without ...

My group started working on hybrid DFT three years ago when we began our collaboration with the Park group, with whom we were trying to understand the properties of conducting metal-organic frameworks ...

Scientists use quantum many-body data and machine learning to boost density functional theory accuracy for chemistry and ...

If you used every particle in the observable universe to do a full quantum simulation, how big would that simulation be? At best a large molecule. That’s how insanely information dense the quantum ...

Due to its high electron mobilities at ambient temperature and peculiar electronic behaviors like the quantum hall effect, which imitates massless transportation and results in high superconductivity, ...

Lithium-ion batteries power most electronics, but they have limited energy density—they can store only a certain amount of ...

The Indian Institute of Science (IISc) researchers, in a new study using a machine learning model and amorphous materials, ...