The AM05 density functional applied to solids

Mattsson, Ann E.; Armiento, Rickard; Paier, Joachim; Kresse, Georg; Wills, J. M.; Mattsson, Thomas R.

doi:10.1063/1.2835596

Cited by 238 publications

(229 citation statements)

References 69 publications

(59 reference statements)

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“…12 However, lattice constants are overestimated in RPBE and the bulk modulus is underestimated significantly, which is related to the strong s dependence compared to the PBE. 15 While the standard procedures for developing new GGA functionals are to fit parameters to experimental data and/or by satisfying universal mathematical conditions on the exact DF, the AM05 functional was the first functional to use a subsystem functional scheme. 14 The idea is to use separate functionals from different model systems for which the XC energy is known, namely the uniform electron gas and the surface jellium.…”

Section: A Local and Semi-local Functionalsmentioning

confidence: 99%

“…Previous comparative studies for solids have mostly focused on the description of the lattice constants 15,17,[21][22][23][24][25][26] and the bulk modulus 15,17,21,22,24 for both metallic and semiconducting/insulating systems. We will discuss both the accuracy in the lattice constants and the bulk modulus.…”

Section: Introductionmentioning

confidence: 99%

“…PBE, 8 PW91, 9,10 revPBE, 11 RPBE, 12 PBEsol 13 ) or other semilocal functionals (eg. AM05 14,15 ), to the more elaborate meta-GGAs (eg. TPSS 16,17 ) and hybrid density functionals (eg.…”

Section: Introductionmentioning

confidence: 99%

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On the accuracy of commonly used density functional approximations in determining the elastic constants of insulators and semiconductors

Råsander

Moram

2015

The Journal of Chemical Physics

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We have performed density functional calculations using a range of local and semi-local as well as hybrid density functional approximations of the structure and elastic constants of 18 semiconductors and insulators. We find that most of the approximations have a very small error in the lattice constants, of the order of 1%, while the error in the elastic constants and bulk modulus are much larger, at about 10%. In addition, we find that the error in the elastic constants, cij, are larger compared to the error in the bulk modulus. Depending on the functional and which error estimate that is being used, the difference in the error between the elastic constants and the bulk modulus can be rather large, about a factor of two. According to our study, the overall best performing density functional approximation for determining the structure and elastic properties is the PBEsol, closely followed by the two hybrid functionals PBE0 and HSE, and the AM05 functional.

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Section: A Local and Semi-local Functionalsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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On the accuracy of commonly used density functional approximations in determining the elastic constants of insulators and semiconductors

Råsander

Moram

2015

The Journal of Chemical Physics

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“…Furthermore a local pseudopotential is constructed to describe the l quantum numbers that are not accounted for in the partial wave basis. The pseudopotential is then "unscreened" to produce a bare electron-ion pseudopotential, which transfers without modification from one approximation for E xc [n] to another 45 .…”

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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“…The AM05 functional has been used for calculating various material properties of miscellaneous systems [28][29][30][31] and is proven to perform exceptionally well for solids and surfaces. However, the performance is not as good for systems of more localized characters due to the lack of description of confinement physics in the functional as we discussed in Sec.…”

Section: Exchange-correlation Functionals and The Subsystem Functmentioning

confidence: 99%

Subsystem functionals and the missing ingredient of confinement physics in density functionals

2010

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The subsystem functional scheme is a promising approach recently proposed for constructing exchangecorrelation density functionals. In this scheme, the physics in each part of real materials is described by mapping to a characteristic model system. The "confinement physics," an essential physical ingredient that has been left out in present functionals, is studied by employing the harmonic-oscillator ͑HO͒ gas model. By performing the potential→ density and the density→ exchange energy per particle mappings based on two model systems characterizing the physics in the interior ͑uniform electron-gas model͒ and surface regions ͑Airy gas model͒ of materials for the HO gases, we show that the confinement physics emerges when only the lowest subband of the HO gas is occupied by electrons. We examine the approximations of the exchange energy by several state-of-the-art functionals for the HO gas, and none of them produces adequate accuracy in the confinement dominated cases. A generic functional that incorporates the description of the confinement physics is needed.

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The AM05 density functional applied to solids

Cited by 238 publications

References 69 publications

On the accuracy of commonly used density functional approximations in determining the elastic constants of insulators and semiconductors

On the accuracy of commonly used density functional approximations in determining the elastic constants of insulators and semiconductors

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

Subsystem functionals and the missing ingredient of confinement physics in density functionals

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