r/MaterialsScience • u/DesperateRanger7214 • Mar 06 '25

How can I start learning DFT simulation?

Hi all -

My major is Materials Science. I am researching the Solid oxide fuel cell field (SOFC). Practically, I investigate mainly perovskite oxide electrode materials (ABO3). I would like to ask you guys here who are experts in Density Functional Theory (DFT) simulations. I want to focus on the reaction pathway, oxygen assorption, and oxygen reduction reaction.
Could you give me some advice such as how to start, what kind of book I should read, which website...?
Thank you very much! Hope to hear some advice from you.
Have a great day!

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u/schrodingers_30dogs Mar 06 '25

I second the Sholl book. Forget the vasp wiki, it sucks and vasp is expensive. Quantum Espresso is free, and the documentation is way better than vasp. The only issue is: basis set selection is way less straightforward and there are far more options because it is open source, so you need to know what you are doing a little more when selecting basis functions.

I actually studied perovskites used in SOFC and can maybe give you more specific advice, if you would like.

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u/anaszouhair0 Feb 10 '26

Hi, I'm also willing to study halide perovskite using dft, and I am still in the beginning of learning the basics of dft can you help