Inaccurate prediction of metal properties by hybrid functionals

ORAL

Abstract

Although computationally demanding, hybrid functionals have been widely used in electronic structure calculations and have demonstrated certain advantages in predicting the band gap of semiconductors and insulators. The applications of hybrid functionals to metals, however, results in several serious issues. In this talk, we will discuss the applicability and limitations of hybrid functionals when it comes to predicting several important properties of metals such as electron-phonon coupling, lattice stability, and magnetism.

*This work is supported by the US Department of Energy under Grant No. DE-SC0002623 and by the National Science Foundation under Grant No. DMR-0946404.

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Authors

  • Weiwei Gao

    • Department of Physics, University at Buffalo, SUNY, Buffalo, New York 14260

  • Tesfaye Abtew

    • University at Buffalo, State University of New York
    • Department of Physics, University at Buffalo, SUNY, Buffalo, New York 14260

  • Peihong Zhang

    • University of Buffalo
    • Department of Physics, The State University of New York at Buffalo
    • Department of Physics, University at Buffalo, SUNY, Buffalo, New York 14260