.png){kind=icon}
.png){kind=icon}
Return
Density-functional theory on graphs
.png){kind=icon}
OA
AI
DOI：10.1063/5.0074249.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
The principles of density-functional theory are studied for finite lattice systems represented by graphs. Surprisingly, the fundamental Hohenberg-Kohn theorem is found void, in general, while many insights into the topological structure of the density-potential mapping can be won. We give precise conditions for a ground state to be uniquely v-representable and are able to prove that this property holds for almost all densities. A set of examples illustrates the theory and demonstrates the non-convexity of the pure-state constrained-search functional.
Keywords:
ELECTRON-DENSITIES
V-REPRESENTABILITY
LATTICE
EIGENVALUES
POTENTIALS
ORBITALS
Journal
IF:
3.1
Papers:
7.2W
Citations:
23.2W