Comparison shopping for a gradient-corrected density functional
نویسندگان
چکیده
منابع مشابه
A new gradient - corrected exchange functional
A new gradient-corrected exchange functional (G96) is introduced. While similar to Becke’s B88 functional, it is much simpler and its potential in ® nite systems is asymptotically unbounded. The mean absolute deviations of the B88 and G96 exchange energies from the corresponding Hartree-Fock values for the atoms H to Ar are 12 ± 5 and 8 ± 5 mE h , respectively. In combination with the LYP corre...
متن کاملLocal and Gradient-Corrected Density Functionals
The generalized gradient approximation (GGA) corrects many of the shortcomings of the local spin-density (LSD) approximation. The accuracy of GGA for ground-state properties of molecules is comparable to or better than the accuracy of conventional quantum chemical methods such as second-order Møller-Plesset perturbation theory. By studying various decompositions of the exchange-correlation ener...
متن کاملPerformance of Gradient-Corrected and Hybrid Density Functional Theory: Role of the Underlying Local Density Approximation and the Gradient Correction.
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...
متن کاملOrbital-corrected orbital-free density functional theory.
A new implementation of density functional theory (DFT), namely orbital-corrected orbital-free (OO) DFT, has been developed. With at most two non-self-consistent iterations, OO-DFT accomplishes the accuracy comparable to fully self-consistent Kohn-Sham DFT as demonstrated by its application on the cubic-diamond Si and the face-centered-cubic Ag systems. Our work provides a new impetus to furthe...
متن کاملCO adsorption on the Pt(111) surface: a comparison of a gradient corrected functional and a hybrid functional
The adsorption of CO on the Pt(111) surface in a ( √ 3× √ 3) pattern has been studied with the gradient corrected functional of Perdew and Wang and the B3LYP hybrid functional. A slab which is periodic in two dimensions is used to model the system. The Perdew-Wang functional incorrectly gives the fcc site as the most favorable adsorption site, in accord with a set of previous studies. The B3LYP...
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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 1996
ISSN: 0020-7608,1097-461X
DOI: 10.1002/(sici)1097-461x(1996)57:3<309::aid-qua4>3.0.co;2-1