Nuclear cusp conditions for components of the molecular energy density relevant for density-functional theory - art. no. 012520

Citation
Nh. March et al., Nuclear cusp conditions for components of the molecular energy density relevant for density-functional theory - art. no. 012520, PHYS REV A, 6301(1), 2001, pp. 2520
Citations number
12
Categorie Soggetti
Physics
Journal title
PHYSICAL REVIEW A
ISSN journal
10502947 → ACNP
Volume
6301
Issue
1
Year of publication
2001
Database
ISI
SICI code
1050-2947(200101)6301:1<2520:NCCFCO>2.0.ZU;2-4
Abstract
Nuclear cusp conditions are obtained for the full electron-electron interac tion energy density as well as for the exchange and correlation energy dens ities of density-functional theory. Their form is the same as the form of t he well known Kato cusp condition for the electron-number density. All thes e cusp conditions are valid for both the ground and excited states of a mol ecule or solid.