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5.3 Overview of Available Functionals

5.3.3 Exchange Functionals

(February 4, 2022)

Note:  All exchange functionals in this section can be invoked using the $rem variable EXCHANGE. Popular and/or recommended functionals within each class are listed first and indicated in bold. The rest are in alphabetical order.

  • Local Spin-Density Approximation (LSDA)

    • Slater: Slater-Dirac exchange functional (Xα method with α=2/3)272

    • SR_LSDA (BNL): Short-range version of the Slater-Dirac exchange functional362

  • Generalized Gradient Approximation (GGA)

    • PBE: Perdew, Burke, and Ernzerhof exchange functional867

    • B88: Becke exchange functional from 198877

    • revPBE: Zhang and Yang one-parameter modification of the PBE exchange functional1276

    • AK13: Armiento-Kümmel exchange functional from 201344

    • B86: Becke exchange functional (Xαβγ) from 198674

    • G96: Gill exchange functional from 1996370

    • mB86: Becke “modified gradient correction” exchange functional from 198675

    • mPW91: modified version (Adamo and Barone) of the 1991 Perdew-Wang exchange functional18

    • muB88 (μB88): Short-range version of the B88 exchange functional by Hirao and coworkers500

    • muPBE (μPBE): Short-range version of the PBE exchange functional by Hirao and coworkers500

    • srPBE: Short-range version of the PBE exchange functional by Goll and coworkers382, 381

    • optB88: Refit version of the original B88 exchange functional (for use with vdW-DF-04) by Michaelides and coworkers574

    • OPTX: Two-parameter exchange functional by Handy and Cohen415

    • PBEsol: PBE exchange functional modified for solids872

    • PW86: Perdew-Wang exchange functional from 1986877

    • PW91: Perdew-Wang exchange functional from 1991868

    • RPBE: Hammer, Hansen, and Norskov exchange functional (modification of PBE)413

    • rPW86: Revised version (Murray et al.) of the 1986 Perdew-Wang exchange functional799

    • SOGGA: Second-order GGA functional by Zhao and Truhlar1284

    • wPBE (ωPBE): Henderson et al. model for the PBE GGA short-range exchange hole450

  • Meta-Generalized Gradient Approximation (meta-GGA)

    • TPSS: Tao, Perdew, Staroverov, and Scuseria exchange functional1112

    • revTPSS: Revised version of the TPSS exchange functional871

    • BLOC: Minor modification of the TPSS exchange functional that works best with TPSSloc correlation (both by Della Sala and coworkers)219

    • modTPSS: One-parameter version of the TPSS exchange functional873

    • oTPSS: TPSS exchange functional with 5 refit parameters (for use with oTPSS correlation) by Grimme and coworkers377

    • PBE-GX: First exchange functional based on a finite uniform electron gas (rather than an infinite UEG) by Pierre-François Loos719

    • PKZB: Perdew, Kurth, Zupan, and Blaha exchange functional869

    • regTPSS: Regularized (fixed order of limits issue) version of the TPSS exchange functional984

    • SCAN: Strongly Constrained and Appropriately Normed exchange functional1098

    • TM: Tao-Mo exchange functional derived via an accurate modeling of the conventional exchange hole1111