Application of a Self-Consistent Scheme Including Exchange and Correlation Effects to Atoms

Tong, B. Y.; Sham, L. J.

doi:10.1103/physrev.144.1

Cited by 275 publications

(56 citation statements)

References 17 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Such a shift has no effect on the shape of the orbitals, and therefore on the density. In fact, most KS-DFT calculations have excellent densities so even for cases with poor results, their errors are functional-driven, not density-driven [TS66]. For the He atom of Figure 2, ∆E D is -9% of ∆E in PBE.…”

Section: Ks-dftmentioning

confidence: 99%

The Importance of Being Inconsistent

Wasserman

Nafziger

Jiang

et al. 2017

Annu. Rev. Phys. Chem.

114

156

View full text Add to dashboard Cite

We review the role of self-consistency in density functional theory. We apply a recent analysis to both Kohn-Sham and orbital-free DFT, as well as to Partition-DFT, which generalizes all aspects of standard DFT. In each case, the analysis distinguishes between errors in approximate functionals versus errors in the self-consistent density. This yields insights into the origins of many errors in DFT calculations, especially those often attributed to self-interaction or delocalization error. In many classes of problems, errors can be substantially reduced by using 'better' densities. We review the history of these approaches, many of their applications, and give simple pedagogical examples.

show abstract

Section: Ks-dftmentioning

confidence: 99%

The Importance of Being Inconsistent

Wasserman

Nafziger

Jiang

et al. 2017

Annu. Rev. Phys. Chem.

114

156

View full text Add to dashboard Cite

show abstract

“…Its main drawback is due to the large error in correlation energies, which are too large roughly by a factor two [31]. However, a subtle compensation of error between exchange and correlation makes the total energy usually in good agreement with experimental results [32].…”

Section: Introduction a Local-density Approximationmentioning

confidence: 61%

Generalized local-density approximation and one-dimensional finite uniform electron gases

Loos

2014

Phys. Rev. A

View full text Add to dashboard Cite

We explicitly build a generalized local-density approximation (GLDA) correlation functional based on one-dimensional (1D) uniform electron gases (UEGs). The fundamental parameters of the GLDA -a generalization of the widely-known local-density approximation (LDA) used in density-functional theory (DFT) -are the electronic density ρ and a newly-defined two-electron local parameter called the hole curvature η. The UEGs considered in this study are finite versions of the conventional infinite homogeneous electron gas and consist of n electrons on an infinitely thin wire with periodic boundary conditions. We perform a comprehensive study of these finite UEGs at high, intermediate and low densities using perturbation theory and quantum Monte Carlo calculations. We show that the present GLDA functional yields accurate estimates of the correlation energy for both weakly and strongly correlated one-dimensional systems and can be easily generalized to higher-dimensional systems.

show abstract

“…The first Kohn-Sham LDA calculations on atoms were carried out by Tong and Sham in 1966 [52]. In 1967, papers reporting calculations on solids using the Gáspár-Kohn-Sham potential for the exchange (with or without a correlation potential) appeared, and the work of Kohn and Sham [7] started to be frequently cited (see, e.g.…”

Section: In This Issue)mentioning

confidence: 99%

The role of density functional theory in chemistry: Some historical landmarks and applications to zeolites

Corminbœuf

Tran

Weber

2006

Journal of Molecular Structure: THEOCHEM

View full text Add to dashboard Cite

Density functional theory (DFT) has progressively emerged in the last 40 years as a leading methodology for the modelling and simulation of chemical systems. In this paper, some historical landmarks in the development of this method are outlined, emphasizing on its main characteristic being an electron density-based theory. This is in contrast with wavefunction-based methodologies which were exclusively employed previously. Interestingly, DFT has been first applied to solids, with a rather late recognition by chemists and molecular scientists. After this historical survey, several applications of DFT to the structure and properties of zeolites are reviewed as a tribute to Dr Annick Goursot. q

show abstract

Application of a Self-Consistent Scheme Including Exchange and Correlation Effects to Atoms

Cited by 275 publications

References 17 publications

The Importance of Being Inconsistent

The Importance of Being Inconsistent

Generalized local-density approximation and one-dimensional finite uniform electron gases

The role of density functional theory in chemistry: Some historical landmarks and applications to zeolites

Contact Info

Product

Resources

About