I am completely new to Density Functional Theory. Could someone guide on how to use theory, software on DFT for calculation of material properties ?
Hi Saroj,
I suppose the first question to ask what material and what properties you want to compute? and afterward, you should find the DFT code that is able to compute what you want.
Hi Saroj,
As Kelvin pointed out, you should first identify what is the scientific objective of your calculations, and thus select the tool. While many code do share similar capabilities, their efficiency to reach a specific target might be different. Also some are free, while others are not.
You also might want to have a look at some books, I can recommend the one by F. Giustino that offers a large overview of the methods. On the arxiv, there is a large review by K. Capelle which can give you a deeper view on the theory itself.
I hope this helps,
Roberto
Hi Saroj, I agree with the answers already written. As for some literature to go into it, I would recommend Cramer's "Essentials of Computational Chemistry" and Jensen's "Introduction to Computational Chemistry".
Regards!
Hi Saroj Kumar Patra , for the theory part you can read independently on Hartree fock theory, Hohenberg Kohn theorem, functionals, exchange-corrrelation etc and you will stumble upon different terms in between and read on it. For the software part, some codes are free and some are paid. Better try youtube tutorials for open source ones like quantum espresso OR if you have some licenses you can watch tutorials either from youtube or their respective webpages. For eg: VASP has a proper tutorial page for different types of calculations
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