Qiu notes that conventional methods of calculating the band structure of something with three atoms could take between 100,000 and a million CPU hours. Their VAE-assisted method takes about an hour.

The arrangement of electrons in matter, known as the electronic structure, plays a crucial role in fundamental but also applied research such as drug design and energy storage. However ...

A machine learning approach could allow computers to determine the electronic structure of molecules without having to use the most resource-intensive equations of density functional theory ...

The DFT electronic structure shows Cu2+ in a 3d9 configuration with two extremely flat Cu bands crossing the Fermi energy. This puts Pb9Cu(PO4)6O in an ultra-correlated regime and suggests that, ...

This is because, although formulating the problem of electronic structure is trivial, solving it with reasonable computational resources is known to be exceptionally challenging. The problem is ...

Professor Dessau's research interests center around using femtosecond optics and electron spectroscopic tools for the study of the electronic structure, magnetic structure, and phase transitions of ...