5.3 Overview of Available Functionals

5.3.3 Correlation Functionals

Note:  All correlation functionals in this section can be invoked using the $rem variable CORRELATION. 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)

    • PW92: Perdew-Wang parameterization of the LSDA correlation energy from 1992741

    • VWN5 (VWN): Vosko-Wilk-Nusair parameterization of the LSDA correlation energy #51001

    • srVWN: Short-range version of the VWN correlation functional by Toulouse and coworkers966

    • Liu-Parr: Liu-Parr ρ1/3 model from the functional expansion formulation599

    • PK09: Proynov-Kong parameterization of the LSDA correlation energy from 2009786

    • PW92RPA: Perdew-Wang parameterization of the LSDA correlation energy from 1992 with RPA values741

    • srPW92: Short-range version of the PW92 correlation functional by Paziani and coworkers730

    • PZ81: Perdew-Zunger parameterization of the LSDA correlation energy from 1981742

    • VWN1: Vosko-Wilk-Nusair parameterization of the LSDA correlation energy #11001

    • VWN1RPA: Vosko-Wilk-Nusair parameterization of the LSDA correlation energy #1 with RPA values1001

    • VWN2: Vosko-Wilk-Nusair parameterization of the LSDA correlation energy #21001

    • VWN3: Vosko-Wilk-Nusair parameterization of the LSDA correlation energy #31001

    • VWN4: Vosko-Wilk-Nusair parameterization of the LSDA correlation energy #41001

    • Wigner:Wigner correlation functional (simplification of LYP)1044, 921

  • Generalized Gradient Approximation (GGA)

    • PBE: Perdew, Burke, and Ernzerhof correlation functional732

    • LYP: Lee-Yang-Parr opposite-spin correlation functional554

    • P86: Perdew-Wang correlation functional from 1986 based on the PZ81 LSDA functional743

    • P86VWN5: Perdew-Wang correlation functional from 1986 based on the VWN5 LSDA functional743

    • PBEloc: PBE correlation functional with a modified beta term by Della Sala and coworkers176

    • PBEsol: PBE correlation functional modified for solids736

    • srPBE: Short-range version of the PBE correlation functional by Goll and coworkers313, 312

    • PW91: Perdew-Wang correlation functional from 1991733

    • regTPSS: Slight modification of the PBE correlation functional (also called vPBEc)836

  • Meta-Generalized Gradient Approximation (meta-GGA)

    • TPSS:Tao, Perdew, Staroverov, and Scuseria correlation functional950

    • revTPSS: Revised version of the TPSS correlation functional735

    • B95: Becke’s two-parameter correlation functional from 199556

    • oTPSS: TPSS correlation functional with 2 refit parameters (for use with oTPSS exchange) by Grimme and coworkers308

    • PK06: Proynov-Kong “tLap” functional with τ and Laplacian dependence784

    • PKZB: Perdew, Kurth, Zupan, and Blaha correlation functional734

    • SCAN: Strongly Constrained and Appropriately Normed correlation functional936

    • TM: Tao-Mo correlation functional, representing a minor modification to the TPSS correlation functional949

    • TPSSloc: The TPSS correlation functional with the PBE component replaced by the PBEloc correlation functional176