Polarizabilities as a test of localized approximations to the self-interaction correction

Messud, Jérémie; Wang, Zhiping; Dinh, Phuong Mai; Reinhard, P.‐G.; Suraud, E.

doi:10.1016/j.cplett.2009.08.027

Cited by 13 publications

(15 citation statements)

References 48 publications

(100 reference statements)

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“…Early calculations using SIC applied to the local (spin) density approximation (LSDA) found that polarizabilities for closed-shell atoms are reduced by removing self-interaction. [3,4] Other SIC studies focused on the polarizability of long chain-like molecules [5][6][7] where again it was found that eliminating SIE reduces DFA polarizabilities and brings them into better agreement with reference values. More recently, SIC polarizabilities were computed to investigate the nature of the bonding in Na(H 2 O) n complexes.…”

Section: Introductionmentioning

confidence: 99%

Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Löwdin self-interaction correction

et al. 2019

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The static electric dipole polarizability of a system is a measure of the binding of its electrons.In density functional theory (DFT) calculations, this binding is weakened by the presence of unphysical self-interaction in the density functional approximation (DFA), leading to overestimates of polarizabilities. To investigate this systematically we compare polarizabilities for the atoms from H to Ar and their anions and cations calculated in several DFA's and the corresponding self-interaction corrected (SIC) DFAs with experiment and with high-level quantum chemistry reference values. The SIC results are obtained using the Fermi-Löwdin orbital self interaction correction (FLO-SIC) method. Removing self-interaction generally leads to smaller polarizabilities that agree significantly better with reference values. We find that FLO-SIC improves the performance of the local spin density approximation and the generalized gradient approximation (GGA) for polarizabilities to a quality that is comparable to so-called rung 4 functionals, but slightly degrades the performance of the strongly constrained and appropriately normed (SCAN) meta-GGA functional.

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Section: Introductionmentioning

confidence: 99%

Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Löwdin self-interaction correction

et al. 2019

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“…This was shown in terms of several numerical examples in [35,36] where, e.g., the demanding hydrogen chain was found to be reasonably well described within the GS approximation. A key issue for justifying a Slatertype approximation is that the single electron LDA term U LDA [ψ α ] is close enough to the density weighted average (ρ α /ρ) thereof.…”

Section: Comment On the Traditional Sic-slater And Sic-kli Approximationmentioning

confidence: 99%

“…Polarizabilities are a sensitive test case for density functional approaches [36,[59][60][61][62][63][64][65]. We will thus discuss this issue here for three sufficiently different systems.…”

Section: Polarizabilitiesmentioning

confidence: 99%

“…The double-set technique has also proven to be extremely useful to formulate efficient approximations to OEP. This was demonstrated for the stationary case in [35,36] and later on extended to the time domain [37]. The aim of the present paper is to present and discuss in more detail the local approximations to time dependent OEP (TDOEP) based on the double-set technique.…”

Section: Introductionmentioning

confidence: 99%

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The generalized SIC‐OEP formalism and the generalized SIC‐Slater approximation (stationary and time‐dependent cases)

et al. 2011

Self Cite

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We present a generalized formulation of the Optimized Effective Potential (OEP) approach to the Self Interaction Correction (SIC) problem in Time Dependent (TD) Density Functional Theory (DFT). The formulation relies on the introduction of a double set of single electron orbitals. It allows the derivation of a generalized Slater approximation to the full OEP formulation, which extends the domain of validity of the standard Slater approximation. We discuss both formal aspects and practical applications of the new formalism and give illustrations in cluster and molecules. The new formalism provides a valuable ansatz to more elaborate (and computationally very demanding) full TD OEP and full TD SIC calculations especially in the linear domain.

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“…etc. The problems are particularly dramatic in systems where long-range interactions play a crucial role, i.e., elongated molecules and atomic chains [6][7][8][9][10][11][12][13]. The main origin for these errors is the wrong (exponential) asymptotic behavior and the lack of the derivative discontinuity in the xc potential.…”

Section: Introductionmentioning

confidence: 99%

Toward an All-Around Semilocal Potential for Electronic Exchange

Oliveira

Räsänen

Pittalis

et al. 2010

J. Chem. Theory Comput.

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We test local and semi-local density functionals for the electronic exchange for a variety of systems including atoms, molecules, and atomic chains. In particular, we focus on a recent universal extension of the Becke-Johnson exchange potential [Räsänen, E.; Pittalis, S.; Proetto, C. R. J. Chem. Phys. 2010, 132, 044112]. It is shown that when this potential is used together with the Becke-Roussel approximation to the Slater potential [Becke, A. D.; Roussel, M. R. Phys. Rev. A 1989, 39, 3761-3767], a good overall agreement is obtained with experimental and numerically exact results for several systems, and with a moderate computational cost. Thus, this approximation is a very promising candidate in the quest for a simple and all-round semi-local potential. * Electronic address: micael@teor.fis.uc.pt; Present address

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Polarizabilities as a test of localized approximations to the self-interaction correction

Cited by 13 publications

References 48 publications

Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Löwdin self-interaction correction

Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Löwdin self-interaction correction

The generalized SIC‐OEP formalism and the generalized SIC‐Slater approximation (stationary and time‐dependent cases)

Toward an All-Around Semilocal Potential for Electronic Exchange

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