Communication: Two types of flat-planes conditions in density functional theory Academic Article uri icon

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abstract

  • Using results from atomic spectroscopy, we show that there are two types of flat-planes conditions. The first type of flat-planes condition occurs when the energy as a function of the number of electrons of each spin, Nα and Nβ, has a derivative discontinuity on a line segment where the number of electrons, Nα + Nβ, is an integer. The second type of flat-planes condition occurs when the energy has a derivative discontinuity on a line segment where the spin polarization, Nα - Nβ, is an integer, but does not have a discontinuity associated with an integer number of electrons. Type 2 flat planes are rare-we observed just 15 type 2 flat-planes conditions out of the 4884 cases we tested-but their mere existence has implications for the design of exchange-correlation energy density functionals. To facilitate the development of functionals that have the correct behavior with respect to both fractional number of electrons and fractional spin polarization, we present a dataset for the chromium atom and its ions that can be used to test new functionals.

authors

  • Yang, Xiaotian Derrick
  • Patel, Anand HG
  • Miranda-Quintana, Ramón Alain
  • Heidar-Zadeh, Farnaz
  • González-Espinoza, Cristina E
  • Ayers, Paul

publication date

  • July 21, 2016