Optimized effective atomic central potential

Talman, James J.; Shadwick, W. F.

doi:10.1103/physreva.14.36

Cited by 1,199 publications

(820 citation statements)

References 7 publications

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“…There are two approaches 39 to deriving potentials from the MGGA exchange-correlation energies: (i) the optimized effective potential (OEP) method 40,41 , which yields a local and multiplicative exchange-correlation potential (the same for all the orbitals), and (ii) the ansatz proposed by Neumann et al 42 . Because of its simplicity and because forces are readily available, we prefer the latter route.…”

Section: Self-consistent Implementation Of Mgga Within the Pro-jementioning

confidence: 99%

Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method

et al. 2011

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The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized-gradient-approximation (MGGA) and its revised version, the revTPSS, are implemented self-consistently within the framework of the projector-augmented-wave (PAW) method, using a plane wave basis set.Both TPSS and revTPSS yield accurate atomization energies for the molecules in the AE6 set, better than those of the standard Perdew-Burke-Ernzerhof (PBE) generalized-gradientapproximation. For lattice constants and bulk moduli of 20 diverse solids, revTPSS performs much better than PBE, and on average as well as PBEsol and Armiento-Mattsson (AM05), GGAs designed for solids. The latter two overestimate the atomization energies for molecules to an unacceptable degree. However, the revTPSS presents only a slight improvement over PBEsol for the prediction of cohesive energies for solids, and some deterioration with respect to PBE. We also study the magnetic properties of Fe, for which both TPSS and revTPSS predict the right ground-state solid phase, the ferromagnetic body-centered-cubic (bcc) structure, with an accurate magnetic moment.

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Section: Self-consistent Implementation Of Mgga Within the Pro-jementioning

confidence: 99%

Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method

et al. 2011

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“…Finally, we remark that the exact nuclear behavior can be reproduced only by high level functionals, which include the exact-XE density, such as the optimized-effective potential (OEP) method [82][83][84] or hyper-GGAs methods [85][86][87], which are significantly more expensive than the proposed Equation (53).…”

Section: Exchange Energymentioning

confidence: 99%

Kinetic and Exchange Energy Densities near the Nucleus

2016

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Abstract:We investigate the behavior of the kinetic and the exchange energy densities near the nuclear cusp of atomic systems. Considering hydrogenic orbitals, we derive analytical expressions near the nucleus, for single shells, as well as in the semiclassical limit of large non-relativistic neutral atoms. We show that a model based on the helium iso-electronic series is very accurate, as also confirmed by numerical calculations on real atoms up to two thousands electrons. Based on this model, we propose non-local density-dependent ingredients that are suitable for the description of the kinetic and exchange energy densities in the region close to the nucleus. These non-local ingredients are invariant under the uniform scaling of the density, and they can be used in the construction of non-local exchange-correlation and kinetic functionals.

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“…In our opinion, the standard derivations of the OEP equation are incomplete. This is reflected in an unphysical degree of freedom entering the equation obtained by Sharp and Horton [1] and by Talman and Shadwick [2] (SHTS). In our discussion, we will incorporate the dependency of the Kohn-Sham energy-functional on eigenvalues and also consider level-crossing at the Fermi surface.…”

Section: Introductionmentioning

confidence: 99%

“…However, there is a growing need for methods with both higher accuracy and tolerable computational cost for practical use. The optimized effective potential (OEP) method [1,2] is a promising approach that offers a means of including more accurate exchange-correlation functionals in such calculations. Its theoretical flexibility comes from the fact that the OEP is a general method used to minimize the energy functionals that are explicitly expressed in terms of the Kohn-Sham orbitals.…”

Section: Introductionmentioning

confidence: 99%

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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Optimized effective atomic central potential

Cited by 1,199 publications

References 7 publications

Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method

Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method

Kinetic and Exchange Energy Densities near the Nucleus

Optimized effective potential method and application to static RPA correlation

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