| Increasing the applicability of density functional theory. III. Do consistent Kohn-Sham density functional methods exist? | |
| | |
MedLine Citation:
|
PMID: 23039580 Owner: NLM Status: In-Data-Review |
Abstract/OtherAbstract:
|
The concept of a "consistent," Kohn-Sham (KS) density functional theory (DFT) is discussed, where the functional is able to provide good total energies and its self-consistent potential is such that the KS eigenvalues correspond to accurate approximations to the principal ionization potentials for the molecule. Today, none of the vast number of DFT approximations show this property. The one exception is the ab initio dft method built upon the optimized effective potential strategy for exchange and correlation. This qualifies as a DFT method because it represents the correlated density as a single determinant and by imposing that condition, generates local exchange and correlation operators which are used in self-consistent solutions of the orbitals and eigenvalues. Such a "consistent" DFT shares many of the properties of the Dyson equation, but without its frequency dependence and associated complications. The relationship between ab initio dft based on MBPT2 functional and GW method is discussed. Ab initio dft provides a self-consistent, frequency independent, effective independent particle alternative with a local correlation potential. |
| | |
Authors:
|
Prakash Verma; Rodney J Bartlett |
Publication Detail:
|
Type: Journal Article |
Journal Detail:
|
Title: The Journal of chemical physics Volume: 137 ISSN: 1089-7690 ISO Abbreviation: J Chem Phys Publication Date: 2012 Oct |
Date Detail:
|
Created Date: 2012-10-08 Completed Date: - Revised Date: - |
Medline Journal Info:
|
Nlm Unique ID: 0375360 Medline TA: J Chem Phys Country: United States |
Other Details:
|
Languages: eng Pagination: 134102 Citation Subset: IM |
Affiliation:
|
Quantum Theory Project, University of Florida, Gainesville, Florida 32611, USA. |
Export Citation:
|
APA/MLA Format Download EndNote Download BibTex |
| MeSH Terms | |
Descriptor/Qualifier:
|
|
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
Previous Document: The Ehrenfest force field: Topology and consequences for the definition of an atom in a molecule.
Next Document: Density functional theory for molecular multiphoton ionization in the perturbative regime.