Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance
نویسندگان
چکیده
منابع مشابه
Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry.
We extend our recent SOGGA11 approximation to the exchange-correlation functional to include a percentage of Hartree-Fock exchange. The new functional, called SOGGA11-X, has better overall performance for a broad chemical database than any previously available global hybrid generalized gradient approximation, and in addition it satisfies an extra physical constraint in that it is correct to sec...
متن کاملConstruction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb-Oxford bound.
Recently, a generalized gradient approximation (GGA) to the density functional, called PBEsol, was optimized (one parameter) against the jellium-surface exchange-correlation energies, and this, in conjunction with changing another parameter to restore the first-principles gradient expansion for exchange, was sufficient to yield accurate lattice constants of solids. Here, we construct a new GGA ...
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Generalized gradient approximations (GGA’s) for the exchange-correlation energy improve upon the local spin density (LSD) description of atoms, molecules, and solids. We present a simple derivation of a simple GGA, in which all parameters (other than those in LSD) are fundamental constants. Only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked...
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We have analyzed the performance of several widely used density functional theory procedures, namely B-P86, B-PW91, B-LYP, B3-P86, B3-PW91, and B3-LYP, for the E3 set of thermochemical properties. Each of these procedures employs a local density approximation (LDA) functional and a gradient correction for the correlation energy. We find that the VWN3 LDA functional in B-P86, B-PW91, B3-P86, and...
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We approximate the exchange-correlation energy of density functional theory as a controlled extrapolation from the slowly varying limit. While generalized gradient approximations (GGA’s) require only the local density and its first gradient as input, our meta-GGA also requires the orbital kinetic energy density. Its exchange energy component recovers the fourth-order gradient expansion, while i...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry Letters
سال: 2011
ISSN: 1948-7185
DOI: 10.1021/jz200616w