Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory

Krieger, J. B.; Li, Yan; Iafrate, G. J.

doi:10.1103/physreva.45.101

Cited by 758 publications

(545 citation statements)

References 29 publications

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“…It appears to be a crude approximation, and it was also shown by Krieger et al that this formalism can be regarded as only a lowest level approximation in a systematic improvement scheme [16]. However, it has been reported that the KLI approximation does not contradict the numerical predictions for some isolated systems [8,9,17]. We also reported [18] that it does not negatively affect descriptions of some extended systems within the exact-exchange (EXX) functional level, provided a slight modification to the KLI scheme is employed.…”

Section: Introductionmentioning

confidence: 99%

“…We use this condition for simplicity hereafter. Note that the dependency of each ǫ iσ on the energy-reference is canceled by subtraction of µ in equation (9). Let us return to the LDA example with the definition of µ given above.…”

Section: Reformulation Of Optimized Effective Potentialsmentioning

confidence: 99%

“…We now discuss the minimization of E KS , again adopting the definition of µ given in (9). The "minimum real" requirement for µ in equation (9) is expressed in an analytic form, such that…”

Section: Reformulation Of Optimized Effective Potentialsmentioning

confidence: 99%

“…However, this is an unavoidable issue if one considers practical use of the sRPA functional. For the former procedure, an approximation of the OEP equation proposed by Krieger, Li, and Iafrate [8,9] (KLI) will be used in the present paper. It appears to be a crude approximation, and it was also shown by Krieger et al that this formalism can be regarded as only a lowest level approximation in a systematic improvement scheme [16].…”

Section: Introductionmentioning

confidence: 99%

“…One, which is common to all the OEP calculations, is a procedure that solves the OEP equation. As regards this stage, several authors have already proposed techniques [4,5,6,7] and approximations [8,9,10,11,12,13,14,15] that accelerate the process. The other rate-determining procedure is the calculation of the variation of the static RPA (sRPA) correlation energy, which has attracted only minor attention to date.…”

Section: Introductionmentioning

confidence: 99%

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Optimized effective potential method and application to static RPA correlation

Fukazawa¹,

Akai²

2015

J. Phys.: Condens. Matter

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Abstract. The optimized effective potential (OEP) method is a promising technique for calculating the ground state properties of a system within the density functional theory. However, it is not widely used as its computational cost is rather high and, also, some ambiguity remains in the theoretical framework. In order to overcome these problems, we first introduced a method that accelerates the OEP scheme in a static RPA-level correlation functional. Second, the Krieger-Li-Iafrate (KLI) approximation is exploited to solve the OEP equation. Although seemingly too crude, this approximation did not reduce the accuracy of the description of the magnetic transition metals (Fe, Co, and Ni) examined here, the magnetic properties of which are rather sensitive to correlation effects. Finally, we reformulated the OEP method to render it applicable to the direct RPA correlation functional and other, more precise, functionals. Emphasis is placed on the following three points of the discussion: i) Level-crossing at the Fermi surface is taken into account; ii) eigenvalue variations in a Kohn-Sham functional are correctly treated; and iii) the resultant OEP equation is different from those reported to date.

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Section: Introductionmentioning

confidence: 99%

Section: Reformulation Of Optimized Effective Potentialsmentioning

confidence: 99%

Section: Reformulation Of Optimized Effective Potentialsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Optimized effective potential method and application to static RPA correlation

Fukazawa¹,

Akai²

2015

J. Phys.: Condens. Matter

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Toward the description of van der Waals interactions within density functional theory

1999

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From explicit to implicit density functionals

1999

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The concept of orbital-and eigenvalue-dependent exchange-Ž . correlation xc energy functionals is reviewed. We show how such functionals can be derived in a systematic fashion via a perturbation expansion, utilizing the Kohn᎐Sham system as a noninteracting reference system. We demonstrate that the second-order contribution to this expansion of the xc-energy functional includes the leading term of the van der Waals interaction. The optimized-Ž . potential method OPM , which allows the calculation of the multiplicative xc-potential corresponding to an orbital-and eigenvalue-dependent xc-energy functional via an integral equation, is discussed in detail. We examine an approximate analytical solution of the OPM integral equation, pointing out that, for eigenvalue-dependent functionals, the three paths used in the literature for the derivation of this approximation yield different results. Finally, a number of illustrative results, both for the exchange-only limit and for the combination of the exact exchange with various correlation functionals, are given.

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Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory

Cited by 758 publications

References 29 publications

Optimized effective potential method and application to static RPA correlation

Optimized effective potential method and application to static RPA correlation

Toward the description of van der Waals interactions within density functional theory

From explicit to implicit density functionals

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