[Pw_forum] Range separated hybrid functional in Quantum ESPRESSO

Zhenfei Liu bruin.liu at outlook.com
Wed Aug 19 00:15:06 CEST 2015


Dear developers and users,
I would like to explore the use of range separated hybrid functional in quantum espresso for some systems. I know the HSE is implemented, but it only has short-range exact exchange. I am wondering if there are already, or if there are plans to implement some functionals with long-range exact exchange, such as the optimally-tuned range-separated hybrid functionals. 
If not, I would like to make such an attempt myself, as I naively thought the necessary ingredients (range separation and exchange integrals) are already there within the code and one needs to pick the right ones and carefully combine them to make a functional. I mainly looked Modules/funct.f90, Modules/libxc.f90, and Modules/libxc_funct.f90. Are these three files the ONLY places that one needs to modify if one wants to create a user-defined functional? I searched the mailing list, and it looks to me there is one post from Paolo that briefly discussed this, but no extensive documents are present. Could someone please provide some suggestions?
Thank you very much!

Zhenfei LiuLawrence Berkeley National Lab, USA 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150818/efa595bb/attachment.html>


More information about the users mailing list