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 ...

Density functional theory (DFT) is a widely used computational method for carrying out quantum calculations in chemistry, materials science, and biology research. Despite its enormous popularity and ...

Combinatorial geometry and density problems form a dynamic field at the intersection of discrete mathematics and geometric analysis. Research in this area explores the intricate arrangements of points ...

Orbital-free approach enables precise, stable, and physically meaningful calculation of molecular energies and electron ...