Hubballi: KLE Technological University hosted a two-day workshop on Density Functional Theory (DFT) in collaboration with ...

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 ...

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 ...

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

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, ...

A new machine-learning based trick for modeling molecules could greatly improve density functional theory calculations.

Scientists use quantum many-body data and machine learning to boost density functional theory accuracy for chemistry and materials science. (Nanowerk News) A new trick for modeling molecules with ...

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