Density-functional theory on graphs
Finna-arvio
Density-functional theory on graphs
Penz_vanLeeuwen_density_functional.pdf
(Jyväskylän yliopisto - JYX)
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.
Tallennettuna:
Kieli |
englanti |
---|---|
Sarja | Journal of Chemical Physics, 24 |
Aiheet | |
ISSN |
0021-9606 |