Preconditioning of self-consistent-field cycles in density-functional theory: The extrapolar method

Physical Review B - Condensed Matter and Materials Physics

Volumn 78, Issue 4, 2008, Pages

  Anglade, P M ^a   Gonze, X ^a  

^a UNIVERSITÉ CATHOLIQUE DE LOUVAIN   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 49149124250     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.045126     Document Type: Article

References (30)

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30. This follows from Eq. (16) in Ref.. Using the notation of this article we have δ2 Etrial [vext; umin] δu (r) δu (r′) definite positive because it is taken at umin; χ0 (r, r″) definite negative and then εe (r″, r′) definite positive.