Density Functional Model for Nondynamic and Strong Correlation

Kong, Jing; Proynov, Emil

doi:10.1021/acs.jctc.5b00801

Cited by 65 publications

(114 citation statements)

References 60 publications

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“…The inclusion of the NLR functional into global and local interpolations along the adiabatic connection has been very recently explored by Zhou et al 44 In another recent work, Kong and Proynov constructed a functional combining the information from the Becke’13 model 45 and approximating local quantities along the AC. 46 …”

Section: Introductionmentioning

confidence: 99%

Exchange–Correlation Functionals via Local Interpolation along the Adiabatic Connection

Vuckovic

Irons

Savin

et al. 2016

J. Chem. Theory Comput.

192

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The construction of density-functional approximations is explored by modeling the adiabatic connection locally, using energy densities defined in terms of the electrostatic potential of the exchange–correlation hole. These local models are more amenable to the construction of size-consistent approximations than their global counterparts. In this work we use accurate input local ingredients to assess the accuracy of a range of local interpolation models against accurate exchange–correlation energy densities. The importance of the strictly correlated electrons (SCE) functional describing the strong coupling limit is emphasized, enabling the corresponding interpolated functionals to treat strong correlation effects. In addition to exploring the performance of such models numerically for the helium and beryllium isoelectronic series and the dissociation of the hydrogen molecule, an approximate analytic model is presented for the initial slope of the local adiabatic connection. Comparisons are made with approaches based on global models, and prospects for future approximations based on the local adiabatic connection are discussed.

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Section: Introductionmentioning

confidence: 99%

Exchange–Correlation Functionals via Local Interpolation along the Adiabatic Connection

Vuckovic

Irons

Savin

et al. 2016

J. Chem. Theory Comput.

192

View full text Add to dashboard Cite

show abstract

“…This condition has been successfully employed to fit and assess the strong-correlation functionals of Refs. [16][17][18][19]. To illustrate, consider the orbital occupation of the spin-polarized carbon-atom…”

Section: A Spin-averaged Atomsmentioning

confidence: 99%

“…18 and superior to the empirically fitted functionals B13 16,17 and KP16. 19 Note also that all xhn-DFT methods are exact (exhibit no fractional spin error) for the spin-averaged hydrogen atom.…”

Section: A Spin-averaged Atomsmentioning

confidence: 99%

“…[8][9][10][11][12] Furthermore, designated strong-correlation functionals based on Becke's real-space correlation model [13][14][15] have been proposed. [16][17][18][19] Here, an effective exchange-hole normalization is obtained from a combination of semilocal DFTingredients and the exact-exchange potential. Subsequently, a model of static correlation is constructed using these holenormalizations.…”

Section: Introductionmentioning

confidence: 99%

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Communication: Density functional theory model for multi-reference systems based on the exact-exchange hole normalization

Laqua

Kussmann

Ochsenfeld

2018

The Journal of Chemical Physics

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The correct description of multi-reference electronic ground states within Kohn-Sham density functional theory (DFT) requires an ensemble-state representation, employing fractionally occupied orbitals. However, the use of fractional orbital occupation leads to non-normalized exact-exchange holes, resulting in large fractional-spin errors for conventional approximative density functionals. In this communication, we present a simple approach to directly include the exact-exchange-hole normalization into DFT. Compared to conventional functionals, our model strongly improves the description for multi-reference systems, while preserving the accuracy in the single-reference case. We analyze the performance of our proposed method at the example of spin-averaged atoms and spin-restricted bond dissociation energy surfaces. Published by AIP Publishing. https://doi

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“…They do so, however, in an uncontrolled manner." However, Grüning et al, 162 Becke, 163 Malet and GoriGiorgi, 164 and Kong and Proynov 165 have tried to explicitly build static correlation effects into Kohn-Sham functionals; and MC-PDFT, [97][98][99][100][101] as mentioned at the end of the Introduction, provides an alternative way to gain control of specific multiconfiguration effects by putting them into the reference wave function. Furthermore, our group has designed functionals that give improved results for MR systems even with single-configuration reference functions, as discussed further below.…”

Section: A Static Correlation and Ks-dftmentioning

confidence: 99%

The behavior of active diffusiophoretic suspensions: An accelerated Laplacian dynamics study

Yan

Brady

2016

The Journal of Chemical Physics

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This article presents a perspective on Kohn-Sham density functional theory (KS-DFT) for electronic structure calculations in chemical physics. This theory is in widespread use for applications to both molecules and solids. We pay special attention to several aspects where there are both concerns and progress toward solutions. These include: 1. The treatment of open-shell and inherently multiconfigurational systems (the latter are often called multireference systems and are variously classified as having strong correlation, near-degeneracy correlation, or high static correlation; KS-DFT must treat these systems with broken-symmetry determinants). 2. The treatment of noncovalent interactions. 3. The choice between developing new functionals by parametrization, by theoretical constraints, or by a combination. 4. The ingredients of the exchange-correlation functionals used by KS-DFT, including spin densities, the magnitudes of their gradients, spin-specific kinetic energy densities, nonlocal exchange (Hartree-Fock exchange), nonlocal correlation, and subshell-dependent corrections (DFT+U). 5. The quest for a universal functional, where we summarize some of the success of the latest Minnesota functionals, namely MN15-L and MN15, which were obtained by optimization against diverse databases. 6. Time-dependent density functional theory, which is an extension of DFT to treat time-dependent problems and excited states. The review is a snapshot of a rapidly moving field, and-like Marcel Duchamp-we hope to convey progress in a stimulating way. Published by AIP Publishing. [http://dx

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Density Functional Model for Nondynamic and Strong Correlation

Cited by 65 publications

References 60 publications

Exchange–Correlation Functionals via Local Interpolation along the Adiabatic Connection

Exchange–Correlation Functionals via Local Interpolation along the Adiabatic Connection

Communication: Density functional theory model for multi-reference systems based on the exact-exchange hole normalization

The behavior of active diffusiophoretic suspensions: An accelerated Laplacian dynamics study

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