General performance of density functionals

• Type: Another Publication in an International Scientific Journal
• Date: 2007

Authors

Sergio Filipe Sousa (Author) Other; Pedro Alexandrino Fernandes (Author) FCUP; Maria Joao Ramos (Author) FCUP

Journal

Title: Journal of Physical Chemistry A

Vol. 111

Pages: 10439-10452

ISSN: 1089-5639

Publisher: American Chemical Society

Indexing

ISI Web of Knowledge - 845 Citations

Scopus - 857 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-004-6QY

DOI: 10.1021/jp0734474

Abstract (EN): The density functional theory (DFT) foundations date from the 1920s with the work of Thomas and Fermi, but it was after the work of Hohenberg, Kohn, and Sham in the 1960s, and particularly with the appearance of the B3LYP functional in the early 1990s, that the widespread application of DFT has become a reality. DFT is less computationally demanding than other computational methods with a similar accuracy, being able to include electron correlation in the calculations at a fraction of time of post-Hartree-Fock methodologies. In this review we provide a brief outline of the density functional theory and of the historic development of the field, focusing later on the several types of density functionals currently available, and finishing with a detailed analysis of the performance of DFT across a wide range of chemical properties and system types, reviewed from the most recent benchmarking studies, which encompass several well-established density functionals together with the most recent efforts in the field. Globally, an overall picture of the level of performance of the plethora of currently available density functionals for each chemical property is drawn, with particular attention being dedicated to the relative performance of the popular B3LYP density functional.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 14