Deal Axel:<br> Thanks for your kindly reply. I'm not clear about how to generate HSE pseudopotentials directly or indirectly. The paper [PRB 74 121102(R)] demonstrated that the HSE functonal can enable accurate computations on defects in Si in compariation with tradtiona DFT (i.e. LDA, PW91, PBE). Therefore, I want to reproduce their results within Q-E and hope it could solve my calculation problems.<br>
As your comment, the paper said "The HSE functional mixes in a fraction (25%) of exact screened Hartree-Fock exchange as done in the PBE hybird (PBEh) funcitonal. The key difference in the HSE, relative to the PBEh functional, is that the exact exchange term is screened at large distances, effectively giving a hybird functional only at short range and GGA behaivor at long range." Their HSE calculations are carried out using GAUSSIAN. But I have no idea to reproduce their results within Q-E. Would you like to give me some indications on the problem? And would you so kindly to share your Si PBE0 pseudopotential with me if you have one?<br>
Thanks for your reply again.<br> Best regards!<br> <br> shangy<br> Graduate unversity of Chinese academy of sciences <br><br>
<div class="gmail_quote">2009/3/14 Axel Kohlmeyer <span dir="ltr"><<a href="mailto:akohlmey@cmm.chem.upenn.edu">akohlmey@cmm.chem.upenn.edu</a>></span><br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div class="im">On Sat, 2009-03-14 at 13:49 +0800, shangy wrote:<br>> Dear all:<br>> Does anyone has the Si pseudopotentials generated by the<br>> screened-exchange hybrid functional of Heyd, Scuseria, and Ernerhof<br>
> [HSE, J. Chem. Phys. 118, 8207 (2003)]? Can it work well within QE? If<br><br></div>i don't know of any atomic code yet, that does produce hybrid<br>dft pseudopotentials. people usually use the ones from the underlying<br>
regular GGA functional (i.e. PBE) in your case.<br><br>that being said, i don't see any indication that HSE has yet<br>been implemented directly into Q-E. i understand it is just<br>strongly screened variation of PBE0, so you may be able to<br>
implement it yourself.<br>
<div class="im"><br>> anyone has one, would you share it with me? I'm very very thirsty for<br>> it. Thanks in advance.<br><br></div>the potential wouldn't help you much... see above. you'll have to<br>
try something else to quench your thirst.<br><br>cheers,<br> axel.<br>
<div class="im"><br>> Best regards.<br>><br>> shangy<br>> Graduate unversity of Chinese academy of sciences<br></div>> _______________________________________________<br>> Pw_forum mailing list<br>
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Axel Kohlmeyer <a href="mailto:akohlmey@cmm.chem.upenn.edu">akohlmey@cmm.chem.upenn.edu</a> <a href="http://www.cmm.upenn.edu/" target="_blank">http://www.cmm.upenn.edu</a><br> Center for Molecular Modeling -- University of Pennsylvania<br>
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