Density matrix embedding pair-density functional theory for molecules

 

In this study, researchers develop a new, more efficient way to study molecules with strong electron interactions in specific regions by combining two advanced computational methods. The embedding approach, called DME-PDFT, is often more accurate than modeling a small cluster of atoms, especially for complex molecules involving transition metals.

Extensions of this technique could enable the study of transition metal-based qubits, expanding the applicability of the method to quantum information science.

The paper’s authors are Shreya Verma, Matthew R. Hermes and Laura Gagliardi, conducting their work at the University of Chicago