Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re^3: How to setup calculations for a twisted nanoribbon or bilayer graphene?

Siddheshwar Chopra
sidhusai@gmail.com


Dear Alex,
Thanks for the information. Do I need to preoptimize the sample? or should I just change the distance between graphene sheets and oprimize using DFTD?
Could you roughly estimate the cpu time difference between dft and dftd?

Kind Regards,

On Sun Oct 5 '14 7:44am, Siddheshwar Chopra wrote
-------------------------------------------------
>Dear Alex,
>Why DFTD? What is special about it? There are different versions of DFTD, so which onee would suit bilayer graphene work more?
>Kind Regards,

>On Sat Oct 4 '14 7:46pm, Alex Granovsky wrote
>---------------------------------------------
>>Hi,

>>as to bilayer graphene, perhaps the use of a good basis set together with DFTD could help.

>>Kind regards,
>>Alex Granovsky
>>
>>
>>On Tue Sep 30 '14 9:10pm, Siddheshwar Chopra wrote
>>--------------------------------------------------
>>>Dear Firefly users,
>>>I wish to work on twisted nanoribbons or bilayer graphene. But when I try to preoptimize it, the ribbon opens up and becomes planar, which is logical too. OR the bilayer graphene goes too far apart so that there is minimum interaction between two sheets.
>>>Somebody having experience with these samples, please suggest me how to go about these. Any tips related to Firefly regarding these samples will be welcomed.

>>>Kind Regards,


[ Previous ] [ Next ] [ Index ]           Tue Oct 14 '14 4:27am
[ Reply ] [ Edit ] [ Delete ]           This message read 416 times