[Pw_forum] Is Electronic-Enthalpy Functional for Finite Systems Under Pressure implemented in espresso-3.2?
xianghjun at gmail.com
Fri Sep 28 17:52:16 CEST 2007
Thanks a lot for the information.
It would be useful for my study.
H. J. Xiang
Postdoctoral Research Associate
National Renewable Energy Laboratory
lukethulin at netscape.net wrote:
> I have done such a study of biaxial strain on anatase titania to find
> the derivative of the band gap using both DFT and GW approximation.
> For small strain, the error between the two methods was ~5% and grows
> rapidly to ~15% as the strain increases. Maybe this information is useful.
> Luke Thulin
> Nanoptek Corp.
> Maynard, MA
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