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Global hybrid exchange energy functional with correct asymptotic behavior of the corresponding potential

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Abstract

A non-empirical global hybrid exchange–correlation energy functional which leads to an exchange potential with correct asymptotic behavior is presented. The exchange functional combines one-fourth of exact exchange with three-fourths of the correct asymptotic potential (CAP) generalized gradient approximation functional. It is combined with the Perdew–Burke–Ernzerhof correlation energy with a slightly modified parameterization so as to cancel the gradient terms of CAP exchange with that of correlation, in the limit of slowly varying density. The resulting global hybrid functional, called CAP0, gives heats of formation, ionization potentials, electron affinities, proton affinities, binding energies of weakly interacting systems, barrier heights for hydrogen and non-hydrogen transfer reactions, bond distances, and harmonic frequencies on standard test sets that are competitive with results from other long-range-corrected, Coulomb-attenuated, or global hybrid functionals. In fact, they are generally superior to or competitive with CAM-PBE0 and, except for heats of formation, with CAM-B3LYP as well. Advantageously, the Rydberg excitation energies from CAP0 are superior to those of other global hybrids and of the long-range-corrected hybrids. They are similar to those from CAM-B3LYP and modestly inferior to the CAM-PBE0 errors. For the valence excitations, we did not find substantial differences for all the hybrid functionals considered, while the oscillator strengths from CAP0 are better to those of other global hybrids and comparable to those obtained with long-range-corrected and Coulomb-attenuated hybrids.

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Acknowledgments

We thank the Laboratorio de Supercómputo y Visualización of Universidad Autónoma Metropolitana-Iztapalapa for the use of their facilities. J.C.E. was supported in part by Conacyt and by Universidad Autónoma Metropolitana through postdoctoral fellowships. J.L.G. thanks Conacyt for Grant 155698, and A.V. thanks Conacyt for Grant 128369. S.B.T. was supported in part by U.S. NSF Grant DMR-1515307.

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Authors and Affiliations

  1. Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, 09340, Mexico, D.F., Mexico

    Javier Carmona-Espíndola & José L. Gázquez

  2. Departamento de Química, Centro de Investigación y de Estudios Avanzados, Av. Instituto Politécnico Nacional 2508, 07360, Mexico, D.F., Mexico

    Alberto Vela

  3. Quantum Theory Project, Department of Physics, University of Florida, P.O. Box 118435, Gainesville, FL, 32611-8435, USA

    S. B. Trickey

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  1. Javier Carmona-Espíndola
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  2. José L. Gázquez
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Correspondence to José L. Gázquez.

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Carmona-Espíndola, J., Gázquez, J.L., Vela, A. et al. Global hybrid exchange energy functional with correct asymptotic behavior of the corresponding potential. Theor Chem Acc 135, 120 (2016). https://doi.org/10.1007/s00214-016-1864-2

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