I just ran across a nice summary article by Peter Schreiner1 detailing the recent spate of articles describing problems with many DFT methods, especially the ubiquitous B3LYP functional. This article covers essentially the same ground as my previous post Problems with DFT.
References
(1) Schreiner, P. R., “Relative Energy Computations with Approximate Density Functional Theory – A Caveat!,” Angew. Chem. Int. Ed., 2007, 46, 4217-4219, DOI: 10.1002/anie.200700386.
Constantine Yannouleas responded on 05 Jan 2008 at 3:45 pm #
Congratulations for initiating this electronic blog.
Problems with DFT arise in many other fields — for example Wigner
crystallization in small finite nanosystems, like semiconductor quantum dots.
See the recent review article by C. Yannouleas and U. Landman,
“SYMMETRY BREAKING AND QUANTUM CORRELATIONS IN FINITE SYSTEMS: STUDIES OF QUANTUM DOTS AND ULTRACOLD BOSE GASES AND RELATED NUCLEAR AND CHEMICAL METHODS,”
Rep. Prog. Phys. 70 (2007) 2067
(in particular section 2.3 titled “The symmetry breaking dilemma and density functional theory”).
Links:
DOI: http://dx.doi.org/10.1088/0034-4885/70/12/R02
or http://arxiv.org/abs/0711.0637
Computational Organic Chemistry » Origin of DFT failure responded on 19 May 2009 at 8:13 am #
[…] some seemingly straightforward reactions (as discussed in these previous blog posts: A, B, C, D, E, F) has become a bit clearer. Brittain and co-workers have identified the culprit.1 They examined […]