Electronic structure methods in computational materials science underpin the theoretical description of electronic distributions and energy levels in atoms, molecules and solids. They encompass a ...

The development of advanced methodologies in theoretical chemistry has been crucial to improve our microscopic understanding of molecular processes, not only enhancing our ability to model and predict ...

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 ...

Electron density prediction for a four-million-atom aluminum system using machine learning, deemed to be infeasible using traditional DFT method. × Researchers from Michigan Tech and the University of ...

Conical intersections are crucial molecular switching points in light-driven reactions, but accurately predicting them ...

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 ...