Machine learning helps solve a central problem of quantum chemistry

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 ...
Nature

Computational Chemistry and Density Functional Theory

Computational chemistry encompasses the simulation and theoretical modelling of chemical systems, providing insights into reaction dynamics, electronic structure, and molecular interactions. Density ...
C&EN

Density functional theory heads the wrong way

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 ...
Informationsdienst Wissenschaft

Machine Learning Helps Solve Central Problem of Quantum Chemistry

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 ...