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 1992710

    • VWN5 (VWN): Vosko-Wilk-Nusair parameterization of the LSDA correlation energy #5947

    • srVWN: Short-range version of the VWN correlation functional by Toulouse and coworkers917

    • Liu-Parr: Liu-Parr ρ1/3 model from the functional expansion formulation584

    • PK09: Proynov-Kong parameterization of the LSDA correlation energy from 2009750

    • PW92RPA: Perdew-Wang parameterization of the LSDA correlation energy from 1992 with RPA values710

    • srPW92: Short-range version of the PW92 correlation functional by Paziani and coworkers699

    • PZ81: Perdew-Zunger parameterization of the LSDA correlation energy from 1981711

    • VWN1: Vosko-Wilk-Nusair parameterization of the LSDA correlation energy #1947

    • VWN1RPA: Vosko-Wilk-Nusair parameterization of the LSDA correlation energy #1 with RPA values947

    • VWN2: Vosko-Wilk-Nusair parameterization of the LSDA correlation energy #2947

    • VWN3: Vosko-Wilk-Nusair parameterization of the LSDA correlation energy #3947

    • VWN4: Vosko-Wilk-Nusair parameterization of the LSDA correlation energy #4947

    • Wigner:Wigner correlation functional (simplification of LYP)984, 876

  • Generalized Gradient Approximation (GGA)

    • PBE: Perdew, Burke, and Ernzerhof correlation functional701

    • LYP: Lee-Yang-Parr opposite-spin correlation functional541

    • P86: Perdew-Wang correlation functional from 1986 based on the PZ81 LSDA functional712

    • P86VWN5: Perdew-Wang correlation functional from 1986 based on the VWN5 LSDA functional712

    • PBEloc: PBE correlation functional with a modified beta term by Della Sala and coworkers184

    • PBEsol: PBE correlation functional modified for solids705

    • srPBE: Short-range version of the PBE correlation functional by Goll and coworkers316, 315

    • PW91: Perdew-Wang correlation functional from 1991702

    • regTPSS: Slight modification of the PBE correlation functional (also called vPBEc)798

  • Meta-Generalized Gradient Approximation (meta-GGA)

    • TPSS:Tao, Perdew, Staroverov, and Scuseria correlation functional903

    • revTPSS: Revised version of the TPSS correlation functional704

    • B95: Becke’s two-parameter correlation functional from 199570

    • oTPSS: TPSS correlation functional with 2 refit parameters (for use with oTPSS exchange) by Grimme and coworkers311

    • PK06: Proynov-Kong “tLap” functional with τ and Laplacian dependence748

    • PKZB: Perdew, Kurth, Zupan, and Blaha correlation functional703

    • SCAN: Strongly Constrained and Appropriately Normed correlation functional891

    • TM: Tao-Mo correlation functional, representing a minor modification to the TPSS correlation functional902

    • TPSSloc: The TPSS correlation functional with the PBE component replaced by the PBEloc correlation functional184