Firefly and PC GAMESS-related discussion club

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

Re^4: How to setup calculations for a twisted nanoribbon or bilayer graphene?

Alex Granovsky

Dear Siddheshwar,

I'd suggest you to create a realistic model of bilayer graphene,
then to optimize it using DFT with a dispersion correction.
Use of DFTD is documented in the manual. The difference in CPU time
between DFT and DFTD is negligible.

Kind regards,
Alex Granovsky

On Tue Oct 14 '14 4:27am, Siddheshwar Chopra wrote
>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

>>>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 9:20pm
[ Reply ] [ Edit ] [ Delete ]           This message read 595 times