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 ...

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

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 ...

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 ...

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, ...

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 ...

Gopalakrishnan and his team have studied how to boost the movement of ions in magnesium batteries, which can have a higher ...

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

It explores dynamics on both electronic and vibrational energy scales. It makes use of time-dependent density functional theory (DFT) in both its conventional and nuclear-electronic orbital (NEO) ...