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.

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  Local Spin-Density Approximation (LSDA)

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

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

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

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    Liu-Parr: Liu-Parr ${\rho }^{1/3}$ model from the functional expansion formulation⁵⁹⁹

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

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

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

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

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

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

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

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

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

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    Wigner:Wigner correlation functional (simplification of LYP)^{1044, 921}

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  Generalized Gradient Approximation (GGA)

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    PBE: Perdew, Burke, and Ernzerhof correlation functional⁷³²

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

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

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

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

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    PBEsol: PBE correlation functional modified for solids⁷³⁶

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    srPBE: Short-range version of the PBE correlation functional by Goll and coworkers^{313, 312}

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    PW91: Perdew-Wang correlation functional from 1991⁷³³

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

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  Meta-Generalized Gradient Approximation (meta-GGA)

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

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    revTPSS: Revised version of the TPSS correlation functional⁷³⁵

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

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

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    PK06: Proynov-Kong “tLap” functional with $\tau$ and Laplacian dependence⁷⁸⁴

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

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    SCAN: Strongly Constrained and Appropriately Normed correlation functional⁹³⁶

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

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