[Pw_forum] EXC (hybride) functionals

[Axel Kohlmeyer]

On Fri, 15 Apr 2005, Eyvaz Isaev wrote:

EI> I have found some controversial issue on this problem.
EI>  In  Journ.Chem.Phys.,v.112,p.1670 (A.Daniel Boese
EI> et.al.) the authors  noticed that "... they
EI> ("Car-Parrinello simulations"  in the text) are
EI> precluded from including  exact exchange, because of
EI> PW basis ...", but in VASP  homepage there is an
EI> announcemnent about VASP 5.0, where there are going to
EI> implement PBE0 functional. Even I saw Kresse's
EI> presentation about this one. 
EI>  
EI> So, I would like to ask you, are we really precluded
EI> from implementaton of this kind of EXC (hybride)
EI> functionals in PWSCF?

dear eyvaz,

in principle it is doable. the main problem is, that it
increases the computational cost a lot, or to quote from
the CPMD manual:  ... and should only be used if an excessive 
amount of CPU time is available.

best regards,
	axel.

EI>  
EI> Best regards,
EI> Eyvaz.
EI> 
EI> 
EI> 
EI> 
EI>  
EI> 
EI> 
EI> 		
EI> __________________________________ 
EI> Do you Yahoo!? 
EI> Yahoo! Small Business - Try our new resources site!
EI> http://smallbusiness.yahoo.com/resources/
EI> _______________________________________________
EI> Pw_forum mailing list
EI> Pw_forum at pwscf.org
EI> http://www.democritos.it/mailman/listinfo/pw_forum
EI> 
EI> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.