Generalized Christoffel-Darboux formulae and the frontier Kohn-Sham molecular orbitals

Theoretical Chemistry Accounts

Volumn 110, Issue 4, 2003, Pages 267-275

  Ayers, Paul W ^a  

^a MCMASTER UNIVERSITY   (Canada)

Author keywords

Christoffel Darboux formula; Density functional theory; Frontier molecular orbitals; Linear scaling

Indexed keywords

ANALYTIC METHOD; ARTICLE; CALCULATION; CHRISTOFFEL DARBOUX FORMULA; DENSITY; KOHN SHAM CALCULATION; MATHEMATICAL ANALYSIS; MOLECULE; THEORETICAL STUDY;

EID: 0346220168     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-003-0446-2     Document Type: Article

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