The theorems of density functional theory (DFT) establish bijective maps between the local external potential of a many-body system and its electron density, wavefunction and, therefore, one-particle ...

There is no doubt that water is significant. Without it, life would never have begun, let alone continue today—not to mention its role in the environment itself, with oceans covering over 70% of Earth ...

This work presents a physics-informed neural network approach bridging deep-learning force field and electronic structure simulations, illustrated through twisted two-dimensional large-scale material ...

Figuring out certain aspects of a material's electron structure can take a lot out of a computer—up to a million CPU hours, in fact. A team of Yale researchers, though, are using a type of artificial ...

Researchers demonstrate a giant insulator-to-metal transition and room-temperature superparamagnetism by controlling defect ...

New research shows that the electronic structure of metals can strongly affect their mechanical properties. New research from the University of Birmingham shows that the electronic structure of metals ...

Obtaining a solution to the many-electron Schrödinger equation stands as one of the grand challenges in chemistry and physics. Highly accurate solutions are achievable for relatively small systems ...

Scientists have decoded the electronic structure of water, opening up new perspectives for technological and environmental applications. There is no doubt that water is significant. Without it, life ...