Physics

National Center for Scientific Research (CNRS) Publishes Research in Chemical Physics

  2012 JAN 31 - (VerticalNews.com) -- "We have applied the Hirao and coworkers' range-separation procedure to the recently proposed (GGA-like) TCA functional and to the global hybrid obtained from it by using the theoretical mixing coefficient a(0) = 0.25. The range-separation parameter omega has been determined by optimizing the performances for some commonly used benchmark databases," scientists in Paris, France report.

  "Successively, we have applied the resulting functionals to the calculation of some vertical excitation energies. We have found that the range-separation procedure strongly improves the performances of both the TCA functional and its global hybrid," wrote J. Hermet and colleagues, National Center for Scientific Research (CNRS).

  The researchers concluded: "The results are better than those obtained by the corresponding range-separated hybrids based on the PBE functional."

  Hermet and colleagues published their study in Chemical Physics Letters (New range-separated hybrids based on the TCA density functional. Chemical Physics Letters, 2012;519-20():145-149).

  For additional information, contact J. Hermet, Chim ParisTech, CNRS, UMR 7575, Lab Electrochim Chim Interfaces & Modelisat Energ, F-75231 Paris 05, France.

  The publisher's contact information for the journal Chemical Physics Letters is: Elsevier Science Bv, PO Box 211, 1000 Ae Amsterdam, Netherlands.

  Keywords: City:Paris, Country:France, Region:Europe

  This article was prepared by VerticalNews Physics editors from staff and other reports. Copyright 2012, VerticalNews Physics via VerticalNews.com.