Why do calculations of metals converge so slowly?

ORAL

Abstract

Calculating the energy of a metal from ``first principles'' requires a three-dimensional integration of a multivalued function over an irregular domain (the ``Fermi surface''). The numerical convergence of this integral is not only extremely slow but is also very irregular. We will give simple examples demonstrating the source of the difficulty and explain what strategies might be effective to combat the problem. We will show data on real materials and discuss why this problem is so central to computational materials science.

*ONR (MURI N00014-13-1-0635).

Authors

  • Gus Hart

    • Brigham Young University
  • Jeremy Jorgensen

    • Brigham Young University
  • Wiley Morgan

    • Brigham Young University
  • Hayden Oliver

    • Brigham Young University
  • Parker Hamilton

    • Brigham Young University