Publication
Title
Use of ab initio methods to classify four existing energy density functionals according to their possible variational validity
Author
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.
Language
English
Source (journal)
Physics letters: A. - Amsterdam, 1967, currens
Publication
Amsterdam : 2009
ISSN
0375-9601
Volume/pages
373:35(2009), p. 3158-3160
ISI
000269295800011
Full text (Publisher's DOI)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 12.10.2009
Last edited 11.07.2017
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