The aim is to develop a representation that preserves symmetry and is transferable for learning the Kohn-Sham density matrix.
Developed a new representation approach for the Kohn-Sham density matrix.
Utilized density functional theory (DFT) principles in the modeling.
Assured symmetry preservation in the representation.
Demonstrated significant improvements in representing Kohn-Sham density matrix properties.
Revealed that the new representation can be applied across different physical scenarios.
Abstract
The Kohn-Sham (KS) density matrix is one of the most essential properties in KS density functional theory (DFT), from which many other physical properties of interest can be derived. In...