Communication: Singularity-free hybrid functional with a Gaussian-attenuating exact exchange in a plane-wave basis

Song, Jong Won; Giorgi, Giacomo; Yamashita, Koichi; Hirao, Kimihiko

doi:10.1063/1.4811775

Cited by 32 publications

(20 citation statements)

References 28 publications

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“…We find very good agreement between our values and those reported previously. The structure fully relaxed at the PBE level was used for electronic structure calculations employing the hybrid Gau-PBE functional [59,60]. This calculation was performed with a 6 × 6 × 6 -centered Monkhorst-Pack grid (after testing the convergence with respect to the grid of k points up to 8 × 8 × 8), and with otherwise the same parameters as …”

Section: B Density Functional Theorymentioning

confidence: 99%

Band-to-band transitions, selection rules, effective mass, and excitonic contributions in monoclinic β−Ga2O3

et al. 2017

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We employ an eigenpolarization model including the description of direction dependent excitonic effects for rendering critical point structures within the dielectric function tensor of monoclinic β-Ga 2 O 3 yielding a comprehensive analysis of generalized ellipsometry data obtained from 0.75-9 eV. The eigenpolarization model permits complete description of the dielectric response. We obtain, for single-electron and excitonic band-to-band transitions, anisotropic critical point model parameters including their polarization vectors within the monoclinic lattice. We compare our experimental analysis with results from density functional theory calculations performed using the Gaussian-attenuation-Perdew-Burke-Ernzerhof hybrid density functional. We present and discuss the order of the fundamental direct band-to-band transitions and their polarization selection rules, the electron and hole effective mass parameters for the three lowest band-to-band transitions, and their excitonic contributions. We find that the effective masses for holes are highly anisotropic and correlate with the selection rules for the fundamental band-to-band transitions. The observed transitions are polarized close to the direction of the lowest hole effective mass for the valence band participating in the transition.

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Section: B Density Functional Theorymentioning

confidence: 99%

Band-to-band transitions, selection rules, effective mass, and excitonic contributions in monoclinic β−Ga2O3

et al. 2017

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“…For example, Gill et al proposed the CAP(m) method to approximate the Coulomb operator [28,33,34]. Song et al employed this form to improve short-range behavior in the long-range corrected DFT scheme [35,36]. Conversely, Akinaga et al proposed the use of a Yukawa-type potential of exp (−Ár) /r in the first-principles quantum chemistry method [37,38].…”

Section: Calculations and Discussionmentioning

confidence: 96%

Gaussian-based cutoff scheme on Hartree–Fock exchange term of dielectric-dependent potential

Shimazaki

Nakajima

2015

Chemical Physics Letters

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“…For range‐separated DFT methods, the amounts of E HFX and E DFTX are not constant but dependent on the interelectronic distance ( r ). The error function ( erf ) and the related complementary error function ( erfc ) are most‐commonly used as a means to quantify their values with respect to r , while other formulas such as the Gaussian function has also been employed . The different forms of range‐separated DFT, namely long‐range‐corrected, screened‐exchange, and three‐range functionals, are commonly defined by different erf ‐containing formulas.…”

Section: Background Theorymentioning

confidence: 99%

The reHISS Three‐Range Exchange Functional with an Optimal Variation of Hartree–Fock and Its Use in the reHISSB‐D Density Functional Theory Method

2018

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In the present study, we have reparametrized the HISS exchange functional. The new "reHISS" exchange provides a balance between short- and mid-range Hartree-Fock exchange (HFX) and a large total HFX coverage, with a fast convergence to zero HFX in the long range. The five parameters in this functional (according to equations 3 and 4 in the main text) are c = 0.15, c = 2.5279, c = 0, ω = 0.27, and ω = 0.2192. The combination of reHISS exchange with a reparametrized B97c-type correlation functional (Chan et al., J. Comput. Chem. 2017, 38, 2307) and a D2 dispersion term (s = 0.6) gives the reHISSB-D method. We find it to be more accurate than related screened-exchange methods and, importantly, its accuracy is more uniform across different properties. Fundamentally, our analysis suggests that the good performance of the reHISS exchange is related to it capturing a near-optimal proportion of HFX in the range of interelectronic distance that is important for many chemical properties, and we propose this range to be approximately 1-4Å. © 2018 Wiley Periodicals, Inc.

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Communication: Singularity-free hybrid functional with a Gaussian-attenuating exact exchange in a plane-wave basis

Abstract: The Perdew-Burke-Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set

Cited by 32 publications

References 28 publications

Band-to-band transitions, selection rules, effective mass, and excitonic contributions in monoclinic β−Ga2O3

Band-to-band transitions, selection rules, effective mass, and excitonic contributions in monoclinic β−Ga2O3

Gaussian-based cutoff scheme on Hartree–Fock exchange term of dielectric-dependent potential

The reHISS Three‐Range Exchange Functional with an Optimal Variation of Hartree–Fock and Its Use in the reHISSB‐D Density Functional Theory Method

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