[HTML][HTML] Refining and relating fundamentals of functional theory
To advance the foundation of one-particle reduced density matrix functional theory
(1RDMFT), we refine and relate some of its fundamental features and underlying concepts …
(1RDMFT), we refine and relate some of its fundamental features and underlying concepts …
One-body reduced density-matrix functional theory for the canonical ensemble
SM Sutter, KJH Giesbertz - Physical Review A, 2023 - APS
We establish one-body reduced density matrix (1RDM) functional theory for the canonical
ensemble in a finite basis set at an elevated temperature. Including temperature guarantees …
ensemble in a finite basis set at an elevated temperature. Including temperature guarantees …