Simplifying quantum simulations—symmetry can cut computational effort by several orders of magnitude

Quantum computer research is advancing at a rapid pace. Today's devices, however, still have significant limitations: For example, the length of a quantum computation is severely limited—that is, the ...
Michigan Technological University

Researchers Apply Machine Learning and AI in Search of Less Costly Electronic Structure Method

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 ...
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 ...
Nanowerk

A topology-based shortcut for predicting atomic charges in MOFs to speed up materials screening

A new topology-based method predicts atomic charges in metal-organic frameworks from bond connectivity alone, making large-scale computational screening practical.