5 years ago

Correlation functional in screened-exchange density functional theory procedures

Correlation functional in screened-exchange density functional theory procedures
Kimihiko Hirao, Yukio Kawashima, Bun Chan
In the present study, we have explored several prospects for the further development of screened-exchange density functional theory (SX-DFT) procedures. Using the performance of HSE06 as our measure, we find that the use of alternative correlation functionals (as oppose to PBEc in HSE06) also yields adequate results for a diverse set of thermochemical properties. We have further examined the performance of new SX-DFT procedures (termed HSEB-type methods) that comprise the HSEx exchange and a (near-optimal) reparametrized B97c (cOS,0 = cSS,0 = 1, cOS,1 = −1.5, cOS,2 = −0.644, cSS,1 = −0.5, and cSS,2 = 1.10) correlation functionals. The different variants of HSEB all perform comparably to or slightly better than the original HSE-type procedures. These results, together with our fundamental analysis of correlation functionals, point toward various directions for advancing SX-DFT methods. © 2017 Wiley Periodicals, Inc. We have re-formulated the HSE procedure using a B97-type correlation functional to enable further development of screened-exchange (SX) DFT. The new “HSEB-type” procedures have the following re-determined B97c parameters: cOS,0 = cSS,0 = 1, cOS,1 = −1.5, cOS,2 = −0.644, cSS,1 = −0.5, and cSS,2 = 1.10. We have demonstrated that, even with just near-optimal parametrization, HSEB already performs comparably to or slightly better than HSE for thermochemistry, molecular structure, and semiconductor bandgap.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/jcc.24882

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.