5.3 Overview of Available Functionals

5.3.2 Exchange Functionals

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)Dirac:1930

    • SR_LSDA (BNL): Short-range version of the Slater-Dirac exchange functionalGill:1996b

  • Generalized Gradient Approximation (GGA)

    • PBE: Perdew, Burke, and Ernzerhof exchange functionalPerdew:1996

    • B88: Becke exchange functional from 1988Becke:1988b

    • revPBE: Zhang and Yang one-parameter modification of the PBE exchange functionalZhang:1998

    • AK13: Armiento-Kümmel exchange functional from 2013Armiento:2013

    • B86: Becke exchange functional (Xαβγ) from 1986Becke:1986a

    • G96: Gill exchange functional from 1996Gill:1996a

    • mB86: Becke “modified gradient correction” exchange functional from 1986Becke:1986b

    • mPW91: modified version (Adamo and Barone) of the 1991 Perdew-Wang exchange functionalAdamo:1998

    • muB88 (μB88): Short-range version of the B88 exchange functional by Hirao and coworkersIikura:2001

    • muPBE (μPBE): Short-range version of the PBE exchange functional by Hirao and coworkersIikura:2001

    • srPBE: Short-range version of the PBE exchange functional by Goll and coworkersGoll:2005, Goll:2006

    • optB88: Refit version of the original B88 exchange functional (for use with vdW-DF-04) by Michaelides and coworkersKlimes:2010

    • OPTX: Two-parameter exchange functional by Handy and CohenHandy:2001

    • PBEsol: PBE exchange functional modified for solidsPerdew:2008a

    • PW86: Perdew-Wang exchange functional from 1986Perdew:1986a

    • PW91: Perdew-Wang exchange functional from 1991Perdew:1992b

    • RPBE: Hammer, Hansen, and Norskov exchange functional (modification of PBE)Hammer:1999

    • rPW86: Revised version (Murray et al.) of the 1986 Perdew-Wang exchange functionalMurray:2009

    • SOGGA: Second-order GGA functional by Zhao and TruhlarZhao:2006d

    • wPBE (ωPBE): Henderson et al. model for the PBE GGA short-range exchange holeHenderson:2008

  • Meta-Generalized Gradient Approximation (meta-GGA)

    • TPSS: Tao, Perdew, Staroverov, and Scuseria exchange functionalTao:2003

    • revTPSS: Revised version of the TPSS exchange functionalPerdew:2009

    • BLOC: Minor modification of the TPSS exchange functional that works best with TPSSloc correlation (both by Della Sala and coworkers)Constantin:2013

    • modTPSS: One-parameter version of the TPSS exchange functionalPerdew:2007

    • oTPSS: TPSS exchange functional with 5 refit parameters (for use with oTPSS correlation) by Grimme and coworkersGoerigk:2010

    • PBE-GX: First exchange functional based on a finite uniform electron gas (rather than an infinite UEG) by Pierre-François LoosLoos:2017

    • PKZB: Perdew, Kurth, Zupan, and Blaha exchange functionalPerdew:1999

    • regTPSS: Regularized (fixed order of limits issue) version of the TPSS exchange functionalRuzsinszky:2012

    • SCAN: Strongly Constrained and Appropriately Normed exchange functionalSun:2015b

    • TM: Tao-Mo exchange functional derived via an accurate modeling of the conventional exchange holeTao:2016