Energy Densities in the Strong-Interaction Limit of Density Functional Theory

Mirtschink, André; Seidl, Michael; Gori‐Giorgi, Paola

doi:10.1021/ct3003892

Cited by 52 publications

(137 citation statements)

References 88 publications

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“…This behaviour contrasts sharply with that of W c,λ , where the corresponding limit requires a solution for strictly correlated electrons. 36 Even though significant progress has been made in understanding this limit in recent years, [37][38][39][40] the treatment of such systems is still difficult. The simple model of Eq.…”

Section: Discussionmentioning

confidence: 99%

Alternative Representations of the Correlation Energy in Density‐Functional Theory: A Kinetic‐Energy Based Adiabatic Connection

Teale

Helgaker

Savin

2015

J Chinese Chemical Soc

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The adiabatic-connection framework has been widely used to explore the properties of the correlation energy in density-functional theory. The integrand in this formula may be expressed in terms of the electron-electron interactions directly, involving intrinsically two-particle expectation values. Alternatively, it may be expressed in terms of the kinetic energy, involving only one-particle quantities. In this work, we explore this alternative representation for the correlation energy and highlight some of its potential for the construction of new density functional approximations. The kineticenergy based integrand is effective in concentrating static correlation effects to the low interaction strength regime and approaches zero asymptotically, offering interesting new possibilities for modelling the correlation energy in density-functional theory.2

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Section: Discussionmentioning

confidence: 99%

Alternative Representations of the Correlation Energy in Density‐Functional Theory: A Kinetic‐Energy Based Adiabatic Connection

Teale

Helgaker

Savin

2015

J Chinese Chemical Soc

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“…For further discussion of this point, see Refs. [24,25]. In the context of the adiabatic connection however, a natural definition for this energy density is [24,26] w xc,λ (r) = 1 2…”

Section: Exchange-correlation Energy Densitiesmentioning

confidence: 99%

The coupling constant averaged exchange–correlation energy density

Irons

Teale

2015

Molecular Physics

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The exchange-correlation energy, central to density-functional theory (DFT), may be represented in terms of the coupling-constant averaged (CCA) exchange-correlation energy density. We present an approach to calculate the CCA energy density using accurate ab initio methods and its application to simple atomic systems. This function provides a link between intrinsically non-local, many-body electronic structure methods and simple local and semi-local density-functional approximations (DFAs). The CCA energy density is resolved into separate exchange and correlation terms and the features of each compared with those of quantities commonly used to construct DFAs. In particular, the more complex structure of the correlation energy density is found to exhibit features that align well with those present in the Laplacian of the density, suggesting its role as a key variable to be used in the construction of improved semi-local correlation functionals. The accurate results presented in this work are also compared with those provided by the Laplacian-dependent Becke-Roussel model for the exchange energy.

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“…A full size-consistent approximation would require a local interpolation along the adiabatic connection, as discussed in Ref. 27 .…”

Section: The Ks Sce Approachmentioning

confidence: 99%

Exchange–correlation functionals from the strong interaction limit of DFT: applications to model chemical systems

Malet

Mirtschink

Giesbertz

et al. 2014

Phys. Chem. Chem. Phys.

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We study model one-dimensional chemical systems (representative of their three-dimensional counterparts) using the strictly-correlated electrons (SCE) functional, which, by construction, becomes asymptotically exact in the limit of infinite coupling strength. The SCE functional has a highly non-local dependence on the density and is able to capture strong correlation within KohnSham theory without introducing any symmetry breaking. Chemical systems, however, are not close enough to the strong-interaction limit so that, while ionization energies and the stretched H2 molecule are accurately described, total energies are in general way too low. A correction based on the exact next leading order in the expansion at infinite coupling strength of the Hohenberg-Kohn functional largely improves the results.

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Energy Densities in the Strong-Interaction Limit of Density Functional Theory

Cited by 52 publications

References 88 publications

Alternative Representations of the Correlation Energy in Density‐Functional Theory: A Kinetic‐Energy Based Adiabatic Connection

Alternative Representations of the Correlation Energy in Density‐Functional Theory: A Kinetic‐Energy Based Adiabatic Connection

The coupling constant averaged exchange–correlation energy density

Exchange–correlation functionals from the strong interaction limit of DFT: applications to model chemical systems

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