5.3.4 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 1992⁸⁷⁸

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    VWN5 (VWN): Vosko-Wilk-Nusair parameterization of the LSDA correlation energy #5¹¹⁶⁷

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    srVWN: Short-range version of the VWN correlation functional by Toulouse and coworkers¹¹²⁸

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    Liu-Parr: Liu-Parr ${\rho }^{1/3}$ model from the functional expansion formulation⁷⁰⁸

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    PK09: Proynov-Kong parameterization of the LSDA correlation energy from 2009⁹²⁹

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    PW92RPA: Perdew-Wang parameterization of the LSDA correlation energy from 1992 with RPA values⁸⁷⁸

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    srPW92: Short-range version of the PW92 correlation functional by Paziani and coworkers⁸⁶⁴

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    PZ81: Perdew-Zunger parameterization of the LSDA correlation energy from 1981⁸⁷⁹

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    VWN1: Vosko-Wilk-Nusair parameterization of the LSDA correlation energy #1¹¹⁶⁷

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    VWN1RPA: Vosko-Wilk-Nusair parameterization of the LSDA correlation energy #1 with RPA values¹¹⁶⁷

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    VWN2: Vosko-Wilk-Nusair parameterization of the LSDA correlation energy #2¹¹⁶⁷

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    VWN3: Vosko-Wilk-Nusair parameterization of the LSDA correlation energy #3¹¹⁶⁷

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    VWN4: Vosko-Wilk-Nusair parameterization of the LSDA correlation energy #4¹¹⁶⁷

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    Wigner:Wigner correlation functional (simplification of LYP)^{1214, 1084}

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  Generalized Gradient Approximation (GGA)

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    PBE: Perdew, Burke, and Ernzerhof correlation functional⁸⁶⁷

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    LYP: Lee-Yang-Parr opposite-spin correlation functional⁶⁴⁸

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    P86: Perdew-Wang correlation functional from 1986 based on the PZ81 LSDA functional⁸⁸⁰

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    P86VWN5: Perdew-Wang correlation functional from 1986 based on the VWN5 LSDA functional⁸⁸⁰

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    PBEloc: PBE correlation functional with a modified beta term by Della Sala and coworkers²¹⁸

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    PBEsol: PBE correlation functional modified for solids⁸⁷²

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    srPBE: Short-range version of the PBE correlation functional by Goll and coworkers^{382, 381}

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    PW91: Perdew-Wang correlation functional from 1991⁸⁶⁸

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    regTPSS: Slight modification of the PBE correlation functional (also called vPBEc)⁹⁸⁴

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  Meta-Generalized Gradient Approximation (meta-GGA)

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    TPSS:Tao, Perdew, Staroverov, and Scuseria correlation functional¹¹¹²

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    revTPSS: Revised version of the TPSS correlation functional⁸⁷¹

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    B95: Becke’s two-parameter correlation functional from 1995⁸⁰

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    oTPSS: TPSS correlation functional with 2 refit parameters (for use with oTPSS exchange) by Grimme and coworkers³⁷⁷

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    PK06: Proynov-Kong “tLap” functional with $\tau$ and Laplacian dependence⁹²⁷

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    PKZB: Perdew, Kurth, Zupan, and Blaha correlation functional⁸⁶⁹

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    SCAN: Strongly Constrained and Appropriately Normed correlation functional¹⁰⁹⁸

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    TM: Tao-Mo correlation functional, representing a minor modification to the TPSS correlation functional¹¹¹¹

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    TPSSloc: The TPSS correlation functional with the PBE component replaced by the PBEloc correlation functional²¹⁸