Skip to Main Content (Press Enter)

Logo CNR
  • ×
  • Home
  • Persone
  • Pubblicazioni
  • Strutture
  • Competenze

UNI-FIND
Logo CNR

|

UNI-FIND

cnr.it
  • ×
  • Home
  • Persone
  • Pubblicazioni
  • Strutture
  • Competenze
  1. Pubblicazioni

Methods to generate reference total and Pauli kinetic potentials

Articolo
Data di Pubblicazione:
2020
Abstract:
We have derived a method which allows us to compute the full and the Pauli reference kinetic potentials for atoms and molecules in a real-space representation. This is done by applying the optimized effective potential (OEP) method to the Kohn-Sham noninteracting kinetic energy expression. Additionally, we have also derived a simplified OEP variant based on the common energy denominator approximation which has proven to give much more stable and robust results than the original OEP. Moreover, we have also proved that at the solution point our approach is formally equivalent to the commonly used Bartolotti-Acharya formula.
Tipologia CRIS:
01.01 Articolo in rivista
Keywords:
DFT; kinetic functional; OEP
Elenco autori:
Fabiano, Eduardo
Autori di Ateneo:
FABIANO EDUARDO
Link alla scheda completa:
https://iris.cnr.it/handle/20.500.14243/401184
Pubblicato in:
PHYSICAL REVIEW. B
Journal
  • Dati Generali

Dati Generali

URL

http://www.scopus.com/record/display.url?eid=2-s2.0-85084393406&origin=inward
  • Utilizzo dei cookie

Realizzato con VIVO | Designed by Cineca | 26.5.0.0 | Sorgente dati: PREPROD (Ribaltamento disabilitato)