I am working on High-Entropy alloys and I would like to try and learn about DFT simulations.
Since I am completely new in this field, where do you recommend me to start learning about DFT (articles, books etc)?
Moreover, which software to you recommend to carry out those calculations and what computer setup would be preferably to carry out this kind of simulations?
Thank you in advance.
To do DFT calculations, you don't need to start learning all the elementary basics of density functional theory and its implementations (though that would be great if you have time and interest). The most practical way is to start with a standard DFT program package such as quantum espresso (it's free and available at http://www.quantum-espresso.org). Follow the installation instructions to set it up on your computer (https://www.quantum-espresso.org/Doc/user_guide/node7.html) and then run the examples provided in the package (in the case of QE you can find the examples related to each program in the related directory, for example, PW/examples). Finally, you can refer to the documentation of the program to get a full description of the input parameters (http://www.quantum-espresso.org/resources/users-manual/input-data-description).
As for the computer setup and architecture, you usually need a Linux computer or cluster with multiple processors. You also need to pre-install Fortran, c and sometimes c++ and python compilers as well as BLAS and LAPCK libraries, for all of which you can find GUI flavours.
This discussion might be helpful: https://www.researchgate.net/post/How-to-learn-density-functional-theory
Hi, Chaskis. Suggestions cover both theory learning and practical calculation.
1. Although density functional theory is based on Kohn-Sham (KS) equation, I still suggest you have a quick look at fundamental Hartree-Fock (HF) theory, which I believe will be of help on understanding how functional works, when will DFT be less accurate, and so on.
In fact HF and KS equation have similar assumption that after some special treatment/approximation, interaction between electrons (excluding permutation effect) can be decomposed and assigned to "every electron", namely, independent electron approximation. That is what HF does and KS always does.
Having not poor knowledge about theory is necessary for nowadays more and more advanced DFT techniques have been implemented (for example, constraint DFT, embedded DFT) and employed when people want to study their systems of interest with higher accuracy.
2. For practical calculation, I suggest Quantum Espresso (QE). QE is an open-source software and has active forum where many users and developers are discussing closely everyday. Moreover, QE source code is easy to read, so it is also recommended to read codes directly if user want to study more about how QE works. Apart from resources I mentioned above and input descriptions on official website, do not forget another important resource: there are also tutorials (including videos and slides, either QE-specific or not), parameter and pseudopotential tests (QE-specific) uploaded on Materials Cloud.
Wish you will enjoy your calculations.
Hi Chaskis, Density Functional Theory: A Practical Introduction by David Sholl, is an excellent book for a newcomer to these methods to rapidly learn the essential physics behind these tools.
https://onlinelibrary.wiley.com/doi/book/10.1002/9780470447710
An outstanding book of DFT for beginners as the following link: Book A Chemist's Guide to Density Functional Theory
Hi Dr Spyridon Chaskis . I hope the following links could help you::
1.https://www.quora.com/Which-is-one-of-the-best-software-for-DFT-and-TD-DFT-calculations
2.http://newton.ex.ac.uk/research/qsystems/people/coomer/dft_intro.html
3.https://www.sciencedirect.com/topics/engineering/discrete-fourier-transform
Julio Alberto Rojas Vargas this could be a possible collaboration!!!
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