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Messages - AsifShah

Pages: 1 ... 8 9 [10]
136
General Questions and Answers / Re: charge transfer calculation
« on: June 8, 2022, 14:35 »
Firstly, I doubt the charge on C & O after adsorption because oxygen is more electronegative than carbon so charge should be flowing to oxygen from carbon but maybe I am missing something here. Recheck it else NVM.
Secondly, If CO charge charge has reduced it means AGNR has taken some charge from CO, (Here I suggest to see electron density 1D plot & see the minimum electron density in bonding region which should give u idea of how much CO is interacting with AGNR. It looks the charge transfer is not much happening here.

137
General Questions and Answers / Re: Simultation of Quantum Dots devices for Quantum Computing
« on: June 7, 2022, 14:50 »
Dear mariosimoni,
Yes, I if you want to just calculate energies then it should be possible to do it. NEGF would be more comprehensive & detailed though time expensive I guess.

138
General Questions and Answers / Re: charge transfer calculation
« on: June 7, 2022, 14:40 »
You will need to compare it with pristine case. Eg in normal conditions carbon has ideal charge of 4 & hydrogen has 1 & oxygen has 6 so on.. Now u can check which atoms in ur current file have changed their charge & compare it with the ideal charge.

139
General Questions and Answers / Re: how to calculate atomic charge
« on: May 26, 2022, 15:59 »
From the Mulliken Charge file I see there is no difference from ideal values. Probably your source file .py has something wrong. If possible you can share your .py file.

140
General Questions and Answers / Re: Simultation of Quantum Dots devices for Quantum Computing
« on: May 26, 2022, 15:57 »
Once you are done with bringing potential from say sentaurus? What simulation you would carry out on QATK? Will you be using NEGF? If so then I guess you want to use U (potential) into the NEGF equations which I think is not a good method because normally you require self consistent solution of NEGF with poison equation to arrive at final solution. So you will require to extract charge from NEGF into sentuarus & back potential from sentuarus into NEGF until convergence is achieved which I think is not possible to do or is challenging to do unless both devices on sentaurus & QATK resemble to one another.

PS: THis is just a hypothesis , do let me know if there is a way around.

141
General Questions and Answers / Re: Script to convert electron density to charge density?
« on: May 26, 2022, 15:50 »
What do you mean by charge density? I think mostly electron density is useful quantity. Also, i you want differences you can you can use electron difference density or mulliken charge or bader charge analysis.

142
General Questions and Answers / Re: Band, dos and pdos doesn't match
« on: May 16, 2022, 10:58 »
Can you kindly plot DOS, PDOS seperately along with Legend for orbitals in PDOS?

143
General Questions and Answers / Re: Including the gravity effect in MD simulations!
« on: May 8, 2022, 09:20 »
Though gravity can be neglected, still how to use hook function in MD simulations?

144
General Questions and Answers / Interface between Nickel and Graphene
« on: May 8, 2022, 09:19 »
I was learning to make an interface between graphene and nickel from the QATK Tutorials. I exactly followed the steps but didn't get the end structure as expected from tutorials. Kindly help and let me know where am I possibly doing wrong.

The one with black background is what I get. It is seen during shift surfaces when i use z=2, the nickle atom lifts with graphene but in tutorials nothing such happens.

145
General Questions and Answers / Re: Interface between Graphene & Mos2
« on: May 8, 2022, 09:12 »
But I am not making anhy device. So cant use optimize device configuration. It is just two materials.

146
General Questions and Answers / Re: Related to Optimize Geometry
« on: May 8, 2022, 08:59 »
The MOvement will be only within lattice. I guess it is like the box dimensions remain same but whatever is inside box rearranges

147
General Questions and Answers / Convergence issues
« on: April 25, 2022, 11:26 »
I see in some paper they use surface energy convergence to check how many layers of active material is needed for proper calculations however when electrode convergence is required they use LDOS, local density of states to check after how many layers it is not changing.
My question is why LDOS is used for electrode convergence and surface energy for active material?

148
General Questions and Answers / Interface between Graphene & Mos2
« on: April 17, 2022, 09:54 »
I am trying to optimize the shift between MoS2 & Graphene interface but there is no forcefield. How do I find the optimum distance between the two surfaces?

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