Thank you for such a basic presentation. I am just a experimentalist assuming the DFT as a mystery tool but now i can correlate it❤. And its quite interesting. Might mix both in my PhD ( hope to get a phd position soon)😅
lmao I'm either doing something extremely wrong or extremely right in life that this is what is recommended to me on my youtube home screen. Hey thanks for uploading though. I'm always down to learn even if some of this is slightly above my current level
At UCSB, the most common software for running DFT on structural energetics is VASP. With that said, there are many other codes that are better suited for other applications (i.e. calculation of NMR parameters on diamagnetic and paramagnetic systems are best accomplished with CASTEP and CRYSTAL, respectively).
@@eliassebti9253 I am also using DFT calculations for diffusion barrier calculations in Li-ion battery materials (in quantum espresso). May I know you linked in id/ google scholar profile to connect?
@@eliassebti9253 have you heard of Wien2k? that's what my professor uses. He's primarily interested in spin dynamics, though we did use the software to study high-order harmonic generation. I'm still an undergrad so I only understand so much, but I worked with him over the summer so I got to learn a little bit.
Thank you for such a basic presentation. I am just a experimentalist assuming the DFT as a mystery tool but now i can correlate it❤. And its quite interesting. Might mix both in my PhD ( hope to get a phd position soon)😅
lmao I'm either doing something extremely wrong or extremely right in life that this is what is recommended to me on my youtube home screen. Hey thanks for uploading though. I'm always down to learn even if some of this is slightly above my current level
thanks so how to find all positions for lithium storage? could you share the technics , such as applying supercell software?
hello, thank for video. Can you show me any ways for make plot voltage &x in LixPNb9O25?
Which computing facilities you have used? And how much time it took?
We have a cluster associated with UCSB that we use for our calculations
Which software is used for DFT?
At UCSB, the most common software for running DFT on structural energetics is VASP. With that said, there are many other codes that are better suited for other applications (i.e. calculation of NMR parameters on diamagnetic and paramagnetic systems are best accomplished with CASTEP and CRYSTAL, respectively).
@@eliassebti9253👍
@@eliassebti9253 I am also using DFT calculations for diffusion barrier calculations in Li-ion battery materials (in quantum espresso). May I know you linked in id/ google scholar profile to connect?
@@SantoshKumarBehara feel free to email me at esebti@ucsb.edu
@@eliassebti9253 have you heard of Wien2k? that's what my professor uses. He's primarily interested in spin dynamics, though we did use the software to study high-order harmonic generation. I'm still an undergrad so I only understand so much, but I worked with him over the summer so I got to learn a little bit.