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.
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7 October 2012
Research Article|
October 02 2012
Increasing the applicability of density functional theory. III. Do consistent Kohn-Sham density functional methods exist?
Prakash Verma;
Prakash Verma
Quantum Theory Project,
University of Florida
, Gainesville, Florida 32611, USA
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Rodney J. Bartlett
Rodney J. Bartlett
a)
Quantum Theory Project,
University of Florida
, Gainesville, Florida 32611, USA
Search for other works by this author on:
a)
Electronic mail: [email protected].
J. Chem. Phys. 137, 134102 (2012)
Article history
Received:
June 21 2012
Accepted:
September 13 2012
Connected Content
A companion article has been published:
Increasing the applicability of density functional theory. IV. Consequences of ionization-potential improved exchange-correlation potentials
Citation
Prakash Verma, Rodney J. Bartlett; Increasing the applicability of density functional theory. III. Do consistent Kohn-Sham density functional methods exist?. J. Chem. Phys. 7 October 2012; 137 (13): 134102. https://doi.org/10.1063/1.4755818
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