Orbital-free density functional theory (OFDFT) represents a promising reformulation of quantum mechanics for materials and molecular simulations. By expressing the kinetic energy solely as a ...

By applying new methods of machine learning to quantum chemistry research, Heidelberg University scientists have made significant strides in computational chemistry. They have achieved a major ...

In a significant stride towards sustainable energy solutions, a team of international researchers has uncovered the effects of pressure on the properties of tin-based halide perovskites, potentially ...

Knowing where the electrons are within a molecule can go a long way to explaining its structure, its properties, and its reactivity. Chemists use density functional theory (DFT) methods, ...

Researchers have identified a class of quantum materials, called topological semimetals, that can split water into hydrogen fuel using nothing but sunlight, sidestepping the expensive platinum-based ...

When experiments are impractical, density functional theory (DFT) calculations can give researchers accurate approximations of chemical properties. The mathematical equations that underpin the ...

Orbital-free approach enables precise, stable, and physically meaningful calculation of molecular energies and electron densities By applying new methods of machine learning in quantum chemistry ...