[CP2K:5162] LC-BLYP functional

[hut... at chem.uzh.ch]

Hi

as far as I read the original paper for this functional, the GGA
part of the short range exchange functional depends on the
separation variable. This has to be programmed, as it has been
for the long range GGA part in the HSE functional.

regards

Juerg Hutter
 
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                  FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: 姚懿 
Sent by: cp... at googlegroups.com
Date: 04/10/2014 08:11PM
Subject: Re: [CP2K:5162] LC-BLYP functional

Hi Prof Hutter,

I think Becke88 - Becke88_LR = Becke88_SR. 
So, with Becke88 and Becke88_LR (scale -1), it should be Becke88_SR.

Correct me if I was wrong.

Thanks,
Yi

On Thursday, April 3, 2014 4:09:37 AM UTC-4, jgh wrote:Hi 
 
although it is possible to use this type of long-range corrected  
hybrid functionals in CP2K, for the specific case you mention, 
CP2K is missing the GGA part Exsr (the short range exchange part). 
 
regards 
 
Juerg Hutter 
  
-------------------------------------------------------------- 
Juerg Hutter                         Phone : ++41 44 635 4491 
Institut für Chemie                  FAX   : ++41 44 635 6838 
Universität Zürich                   E-mail: hut... at chem.uzh.ch 
Winterthurerstrasse 190 
CH-8057 Zürich, Switzerland 
--------------------------------------------------------------- 
 
-----cp... at googlegroups.com wrote: ----- 
To: cp... at googlegroups.com 
From: 姚懿  
Sent by: cp... at googlegroups.com 
Date: 04/03/2014 07:42AM 
Subject: [CP2K:5134] LC-BLYP functional 
 
Dear all, 
 
Is it possible to use lc-blyp functional describe in this paper in cp2k? 
 
 
H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, “Long-range correction scheme for generalized-gradient-approximation exchange functionals,” J. Chem. Phys., 115 (2001) 3540-44. 
 
Thanks, 
Yi Yao 
 
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