Introduction to density functional theory (DFT) for battery research

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Күн бұрын

UCSB Materials PhD candidate Muna Saber (Van der Ven group) presents on the basics of density functional theory as well as other computational methods and how they are used in battery research.
Muna Saber website: labs.materials.ucsb.edu/vande...

Пікірлер: 11

@nickallbritton3796 10 ай бұрын

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

@cliffordalverez2769 Жыл бұрын

thanks so how to find all positions for lithium storage? could you share the technics , such as applying supercell software?

@thambui7117 11 ай бұрын

hello, thank for video. Can you show me any ways for make plot voltage &x in LixPNb9O25?

@siddharthananda2626 Жыл бұрын

Which computing facilities you have used? And how much time it took?

@eliassebti9253 Жыл бұрын

We have a cluster associated with UCSB that we use for our calculations

@memoonaliaqat889 2 жыл бұрын

Which software is used for DFT?

@eliassebti9253 2 жыл бұрын

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).

@memoonaliaqat889 2 жыл бұрын

@@eliassebti9253👍

@SantoshKumarBehara 2 жыл бұрын

@@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 2 жыл бұрын

@@SantoshKumarBehara feel free to email me at esebti@ucsb.edu

@nickallbritton3796 10 ай бұрын

@@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.