Title
Use of ab initio methods to classify four existing energy density functionals according to their possible variational validity Use of ab initio methods to classify four existing energy density functionals according to their possible variational validity
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Amsterdam ,
Subject
Physics
Source (journal)
Physics letters: A. - Amsterdam, 1967, currens
Volume/pages
373(2009) :35 , p. 3158-3160
ISSN
0375-9601
ISI
000269295800011
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Density functional theory is, of course, fundamentally a variational method. Therefore, in this Letter we suggest a classification of available energy density functionals into two groups, which we term (i) heuristic (H) and (ii) possibly variationally valid (PV). Quantum-chemical ab initio methods are employed on some selected neutral and anionic atomic systems and the molecules H2O and LiOB to make this separation into H and PV groups in the case of the exchange-correlation functionals LDA, PBE, PW91 and B3LYP. This study shows that while the PBE is a potential candidate for being variationally valid, the B3LYP, today's other most widely used density functional, shows its strongly heuristic character. The investigation of variational validity can be an important part of systematic functional development, which is today's biggest challenge in DFT.
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