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 1992Perdew:1992a

    • VWN5 (VWN): Vosko-Wilk-Nusair parameterization of the LSDA correlation energy #5Vosko:1980

    • srVWN: Short-range version of the VWN correlation functional by Toulouse and coworkersToulouse:2004

    • Liu-Parr: Liu-Parr ρ1/3 model from the functional expansion formulationLiu:2000

    • PK09: Proynov-Kong parameterization of the LSDA correlation energy from 2009Proynov:2009

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

    • srPW92: Short-range version of the PW92 correlation functional by Paziani and coworkersPaziani:2006

    • PZ81: Perdew-Zunger parameterization of the LSDA correlation energy from 1981Perdew:1981

    • VWN1: Vosko-Wilk-Nusair parameterization of the LSDA correlation energy #1Vosko:1980

    • VWN1RPA: Vosko-Wilk-Nusair parameterization of the LSDA correlation energy #1 with RPA valuesVosko:1980

    • VWN2: Vosko-Wilk-Nusair parameterization of the LSDA correlation energy #2Vosko:1980

    • VWN3: Vosko-Wilk-Nusair parameterization of the LSDA correlation energy #3Vosko:1980

    • VWN4: Vosko-Wilk-Nusair parameterization of the LSDA correlation energy #4Vosko:1980

    • Wigner:Wigner correlation functional (simplification of LYP)Wigner:1938, Stewart:1995

  • Generalized Gradient Approximation (GGA)

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

    • LYP: Lee-Yang-Parr opposite-spin correlation functionalLee:1988

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

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

    • PBEloc: PBE correlation functional with a modified beta term by Della Sala and coworkersConstantin:2012

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

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

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

    • regTPSS: Slight modification of the PBE correlation functional (also called vPBEc)Ruzsinszky:2012

  • Meta-Generalized Gradient Approximation (meta-GGA)

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

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

    • B95: Becke’s two-parameter correlation functional from 1995Becke:1996

    • oTPSS: TPSS correlation functional with 2 refit parameters (for use with oTPSS exchange) by Grimme and coworkersGoerigk:2010

    • PK06: Proynov-Kong “tLap” functional with τ and Laplacian dependenceProynov:2007

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

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

    • TM: Tao-Mo correlation functional, representing a minor modification to the TPSS correlation functionalTao:2016

    • TPSSloc: The TPSS correlation functional with the PBE component replaced by the PBEloc correlation functionalConstantin:2012