skip to main content

Explore Research Products in the NSF-PAR

  • Home
  • Search Results
  • Page 1 of 1

Search for: All records

Award ID contains: 2015991

Note: When clicking on a Digital Object Identifier (DOI) number, you will be taken to an external site maintained by the publisher. Some full text articles may not yet be available without a charge during the embargo (administrative interval).
What is a DOI Number?

Some links on this page may take you to non-federal websites. Their policies may differ from this site.

  1. ; ; ; ; ; ; ; ; ( , Physical Review Materials)
    Full Text Available 
  2. ; ; ; ; ; ; ; ( , Physical Review Materials)
    Full Text Available 
  3. ; ; ; ; ; ; ( , Proceedings of the National Academy of Sciences)
    null (Ed.)
    Accurate prediction of fundamental band gaps of crystalline solid-state systems entirely within density functional theory is a long-standing challenge. Here, we present a simple and inexpensive method that achieves this by means of nonempirical optimal tuning of the parameters of a screened range-separated hybrid functional. The tuning involves the enforcement of an ansatz that generalizes the ionization potential theorem to the removal of an electron from an occupied state described by a localized Wannier function in a modestly sized supercell calculation. The method is benchmarked against experiment for a set of systems ranging from narrow band-gap semiconductors to large band-gap insulators, spanning a range of fundamental band gaps from 0.2 to 14.2 electronvolts (eV), and is found to yield quantitative accuracy across the board, with a mean absolute error of ∼0.1 eV and a maximal error of ∼0.2 eV. 
    more » « less
    Full Text Available 
  4. ; ; ( , Advanced Theory and Simulations)
    null (Ed.)
    Full Text Available