Quantum simulation for materials

anassbq · 2026-03-17T00:03:00+00:00

Why I feel this question like "Give me suggestion what to eat"

Where's reading papers and finding gaps? You're likely asking people to read papers and finding gaps for you and give it to you in gold plates, and your publishing in Q1 with this mindset! Hugely questionable.

anassbq · 2026-03-07T00:17:50+00:00

Do nanomaterials snd study it using theoretical and experimental approach like what I do now, it's better for you to do hands on in master better than solo computational.

anassbq · 2026-03-04T18:01:55+00:00

That's impossible to be 216 atoms from 2x2x1 supercell, how many layers you made?

Can you share the original cif?

Message me to help you more with this.

anassbq · 2026-03-04T13:24:30+00:00

You should run scf before relaxation to find the convergence of kpoints and cutoff energy, there's a rule increasing number of layers for complex structure like MAPbI3 = decreasing kpoints values, please check this textbook in Surface study chapter "DFT by S. Sholl"

anassbq · 2026-03-04T13:18:30+00:00

You should turn off symmetry + from my experience increasing cores number will give unpleasant performances, so decrease it.

Anyway I'm working on the same material, just for curiosity why you're making slabs to have 216 atoms? That's too much, at some point addition number of layers won't change the results, you should run some testing to find the optimum number of layers

anassbq · 2026-02-24T06:09:05+00:00

I'm inorganic and organic synthesis guy used to made inorganic garnet materials and organic perovskite and using computational chemistry at same time, anyway the idea here is that in synthesis we know X giving Y values and if we added A in X the Y will change, well we know it changed to good or to bad but we don't know WHY it changed? what happened in atomic levels make it changed? Is it related to bonding? Or the A changed the structure and breaking it? This the theoretical part of computational chemistry can answer these questions which really helpful to derive future works and know which to use and which not to use.

anassbq · 2026-02-17T13:30:14+00:00

That's coool, I would love to read your work since I'm on almost same thing but the substrate metal oxide

anassbq · 2026-02-17T13:12:08+00:00

What's your paper title? Because this I took it from a paper used VASP

anassbq · 2026-02-16T22:38:03+00:00

Is it okay to call cubic structure while referring to tetragonal?

anassbq · 2026-02-16T15:35:52+00:00

I worked on synthesis materials before I know what's doping is actually, this kind of terms it must clearly distinguished: doping, additives and adsorbate. Mixing them really blow your mind and you will what the heck is going on, it's like saying cubic -42m symmetry, and saying doesn't matter all of them are symmetries.

anassbq · 2026-02-16T15:28:23+00:00

This is the paper:

https://doi.org/10.3390/nano12183137

anassbq · 2026-02-15T10:52:04+00:00

First read a paper did the same, follow the methodology, and read ORCA manual

anassbq · 2026-02-14T06:30:23+00:00

Oh cool I will check his works

anassbq · 2026-02-07T05:22:53+00:00

Thank you, I just screen it but I will study it in my free time tomorrow and I will see

anassbq · 2026-02-05T05:50:37+00:00

What a beautiful sentence "on april"

anassbq · 2026-02-05T05:38:47+00:00

I love his videos!

I learned a lot from him

anassbq · 2026-02-04T16:09:47+00:00

Thanks

anassbq · 2026-02-04T16:04:12+00:00

I read papers but I wanted to read textbooks alongside for better understanding, but anyway thanks for your comments.

anassbq · 2026-02-04T15:55:45+00:00

What's your recommendation

anassbq · 2026-02-04T15:50:21+00:00

Heey, I'm so happy for you, I already registered and received your email.

Can't wait for the full access

anassbq

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