A simple model for the <scp>S</scp>later exchange potential and its performance for solids

Finzel, Kati; Баранов, А. І.

doi:10.1002/qua.25312

Cited by 30 publications

(34 citation statements)

References 44 publications

(79 reference statements)

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“…All these LDA and GGA potentials are obtained as functional derivative v xc = δ E xc /δρ of energy functionals. The LDA consists of the exchange 2 and correlation 39 of the homogeneous electron gas, while Sloc (acronym for local Slater potential 30 ) consists of a slightly modified but strongly enhanced exchange LDA ( v x Sloc = −1.67ρ 0.3 compared to v x LDA ≃ −0.7386ρ 1/3 ) with no correlation added. The GGAs are the exchange-correlation PBE from Perdew et al, 13 the exchange of Engel and Vosko 40 (EV93PW91, combined with correlation from Perdew and Wang 41 as done in ref ( 42 )), the exchange from Armiento and Kümmel 28 , 37 , 38 (AK13, no correlation added as done in refs ( 28 ) and ( 37 )), and the recently proposed HLE16 17 that consists of a modification of the HCTH/407 functional 43 (the exchange and correlation components are multiplied by 1.25 and 0.5, respectively).…”

Section: Methods and Computational Detailsmentioning

confidence: 99%

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Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory

2017

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Recently, exchange-correlation potentials in density functional theory were developed with the goal of providing improved band gaps in solids. Among them, the semilocal potentials are particularly interesting for large systems since they lead to calculations that are much faster than with hybrid functionals or methods like GW. We present an exhaustive comparison of semilocal exchange-correlation potentials for band gap calculations on a large test set of solids, and particular attention is paid to the potential HLE16 proposed by Verma and Truhlar. It is shown that the most accurate potential is the modified Becke–Johnson potential, which, most noticeably, is much more accurate than all other semilocal potentials for strongly correlated systems. This can be attributed to its additional dependence on the kinetic energy density. It is also shown that the modified Becke–Johnson potential is at least as accurate as the hybrid functionals and more reliable for solids with large band gaps.

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Section: Methods and Computational Detailsmentioning

confidence: 99%

“…Thus, the search for a fast semilocal and reliable DFT method for electronic structure calculation, more particularly for band gaps, is of very high interest. 26 − 30 …”

Section: Introductionmentioning

confidence: 99%

Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory

2017

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“…The results of calculations with the GLLB-SC potential on various properties will be compared to those obtained with other multiplicative potentials of the LDA, GGA, or meta-GGA (MGGA) type, which are the following. The LDA 2,67 is exact for the homogenous electron gas, while Sloc (abbreviation for local Slater potential 31 32 which is a modification of HCTH/407 70 (the exchange and correlation components are multiplied by 1.25 and 0.5, respectively). Note that all GGA potentials depend on ρ σ and its first two derivatives, while the xc potential LB94 of van Leeuwen and Baerends, 71 also considered in the present work, depends only on ρ σ and its first derivative.…”

Section: Methodsmentioning

confidence: 99%

Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement

Tran

Ehsan

Blaha

2018

Phys. Rev. Materials

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Based on the work of Gritsenko et al. (GLLB) [Phys. Rev. A 51, 1944], the method of Kuisma et al. [Phys. Rev. B 82, 115106 (2010)] to calculate the band gap in solids was shown to be much more accurate than the common local density approximation (LDA) and generalized gradient approximation (GGA). The main feature of the GLLB-SC potential (SC stands for solid and correlation) is to lead to a nonzero derivative discontinuity that can be conveniently calculated and then added to the Kohn-Sham band gap for a comparison with the experimental band gap. In this work, a thorough comparison of GLLB-SC with other methods, e.g., the modified Becke-Johnson (mBJ) potential [F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009)], for electronic, magnetic, and density-related properties is presented. It is shown that for the band gap, GLLB-SC does not perform as well as mBJ for systems with a small band gap and strongly correlated systems, but is on average of similar accuracy as hybrid functionals. The results on itinerant metals indicate that GLLB-SC overestimates significantly the magnetic moment (much more than mBJ does), but leads to excellent results for the electric field gradient, for which mBJ is in general not recommended. In the aim of improving the results, variants of the GLLB-SC potential are also tested.

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“…The aim of the present work is to provide a further contribution in this conceptual direction. It has recently been shown that chemical bonding of increasing accuracy can be obtained from non-parameterized, ab initio, orbital-free methods [ 52 , 53 , 54 ] via the bifunctional approach [ 52 , 53 , 54 , 55 , 56 , 57 ] (exploiting the homogenous scaling behavior of the functionals [ 58 ]), and the introduced atomic fragment approximation [ 52 , 53 , 54 , 56 , 57 ]. The target of the present study is to shed some light on potential systematic pathways beyond the atomic fragment approximation.…”

Section: Introductionmentioning

confidence: 99%

Deformation Potentials: Towards a Systematic Way beyond the Atomic Fragment Approach in Orbital-Free Density Functional Theory

Finzel

2021

Molecules

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This work presents a method to move beyond the recently introduced atomic fragment approximation. Like the bare atomic fragment approach, the new method is an ab initio, parameter-free, orbital-free implementation of density functional theory based on the bifunctional formalism that treats the potential and the electron density as two separate variables, and provides access to the Kohn–Sham Pauli kinetic energy for an appropriately chosen Pauli potential. In the present ansatz, the molecular Pauli potential is approximated by the sum of the bare atomic fragment approach, and a so-called deformation potential that takes the interaction between the atoms into account. It is shown that this model can reproduce the bond-length contraction due to multiple bonding within the list of second-row homonuclear dimers. The present model only relies on the electron densities of the participating atoms, which themselves are represented by a simple monopole expansion. Thus, the bond-length contraction can be rationalized without referring to the angular quantum numbers of the participating atoms.

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A simple model for the Slater exchange potential and its performance for solids

Cited by 30 publications

References 44 publications

Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory

Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory

Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement

Deformation Potentials: Towards a Systematic Way beyond the Atomic Fragment Approach in Orbital-Free Density Functional Theory

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