ZIB

Treffer pro Seite

Treffer 1 - 2 | 2 Treffer

Sortierung

Digitale Medien

First-order gradient correction for the exchange-energy density functional for atoms (1992)

Zhou, Zhongxiang ; Chattaraj, P. K. ; Parr, Robert G. ; [weitere]

Springer

Theoretical chemistry accounts 84 (1992), S. 237-243

zur Merkliste hinzufügen auf der Merkliste

Details

ISSN: 1432-2234

Schlagwort(e): Atomic exchange energy ; Gradient-corrected functional ; Kinetic energy functional ; First-order gradient correction

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Summary Spurred by earlier discoveries by Deb and others that a first-order correction in the kinetic energy functional leads to an improved kinetic energy, a first-order gradient term is studied as a component of the gradient-corrected functional for atomic exchange energy. This term is shown to improve the local density approximation to the exchange energy more than does the usual second-order gradient correction. The imperative of systematically deriving this gradient correction is discussed but not resolved.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01113210

Permalink

Bibliothek	Standort	Signatur	Band/Heft/Jahr	Verfügbarkeit

Andere fanden auch interessant ...

Artikel (Nationallizenzen)

Volltext

Digitale Medien

The question of the completeness of the natural orbitals with nonzero occupation numbers for atoms and molecules (1993)

Morrison, Robert C. ; Zhou, Zhongxiang ; Parr, Robert G.

Springer

Theoretical chemistry accounts 86 (1993), S. 3-11

zur Merkliste hinzufügen auf der Merkliste

Details

ISSN: 1432-2234

Schlagwort(e): Reduced density matrices ; Natural orbitals ; Extended Koopmans' theorem

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Summary The completeness of the natural orbitals with nonzero occupation numbers is examined for several model Hamiltonians and for the helium atom. It is demonstrated that whether the occupied natural orbitals form complete sets depends on the nature of the electron-electron interaction in the model Hamiltonian. Discrepancies in the extant proofs of the exactness and inexactness of the extended Koopmans' theorem are resolved.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01113512

Permalink

Bibliothek	Standort	Signatur	Band/Heft/Jahr	Verfügbarkeit

Andere fanden auch interessant ...

Artikel (Nationallizenzen)

Volltext

Treffer 1 - 2 | 2 Treffer