Performance of Generalized Gradient Approximations with Nearly Correct Asymptotic Potentials on Molecular and Solid-State Properties

ORAL

Abstract

The recently developed nearly correct asymptotic potential (NCAP) and its predecessor (CAP) are generalized gradient approximations (GGAs) for exchange and correlation designed to capture the asymptotic behavior of the exchange potential [1,2]. Compared to more common GGAs, they improve the description of frequency-dependent response properties in molecules, yet provide good accuracy of thermodynamic and kinetic properties. NCAP incorporates a potential shift accounting for the derivative discontinuity of the potential and has an overall performance, for molecules, competitive with current meta-GGAs. In this work, we present and discuss the performance of these GGAs on extensive tests involving lattice constants, bulk moduli, and cohesive energies for a set of solids and compare that performance with molecular results.

1. J. Carmona-Espíndola, J. L. Gázquez, A. Vela, S. B. Trickey, J. Chem. Th. Comput. Submitted.
2. J. Carmona-Espíndola, J. L. Gázquez, A. Vela, S. B. Trickey, J. Chem. Phys. 142, 054105 (2015).

*Conacyt Proyecto Fronteras 867

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Presenters

  • Alberto Vela

    • Departamento de Química, Centro de Investigación y de Estudios Avanzados
    • Center for Research and Advanced Studies of the National Polytechnic Institute
    • Department of Chemistry, Cinvestav

Authors

  • Alberto Vela

    • Departamento de Química, Centro de Investigación y de Estudios Avanzados
    • Center for Research and Advanced Studies of the National Polytechnic Institute
    • Department of Chemistry, Cinvestav

  • Angel Albavera-Mata

    • Department of Chemistry, Cinvestav

  • Karla Botello Mancilla

    • Escuela Superior de Ingeniería Química e Industrias Extractivas, Instituto Politécnico Nacional
    • Escuela Superior de Ingeniería Química e Industrias Extractivas, IPN

  • Javier Carmona-Espindola

    • Department of Chemistry, UAM-Iztapalapa

  • Sam B Trickey

    • University of Florida
    • Quantum Theory Project, Department of Physics and Department of Chemistry, University of Florida

  • Jose L Gazquez

    • Departamento de Química, Universidad Autónoma Metropolitana
    • Department of Chemistry, UAM-Iztapalapa