I am a beginner in Density Functional Theory calculations. I am using quantum espresso but to calculate phonon interactions, thermoelectric and other properties I feel I need to study basic theories. Suggest some good books or materials to study basics of these calculations.
Thank you
Hi, Hannah.
Quantum Espresso have good examples in the suite. Moreover, in the home page of the software there are hands-on tutorials made in different schools. A brief resume of theory is detailed in PW/Doc and thermo_pw/Doc. References into that documents are the basis of DFT calculation.
I hope this comment helps you.
Regards
If you are looking a deep and practical understanding of the physics behind DFT, I suggest you to start with this book: 'Density Function Theory: A Practical Introduction' by David S. Sholl and Janice A. Steckel. For how to use certain tools, the documentation and forums of those tools are what you need to seek.
For phonon interactions and thermoelectric properties we can use material studio ( CASTEP ). This properties are easy to calculate in CASTEP rather than quantum espresso. At quantum espresso it is time consuming, and makes some problems. If you want to get thermoelectric properties you have to add thermo_pw application as extension to quantum espresso. And I have suggested you to read more papers about phonon and thermoelectric properties. Like...https://iopscience.iop.org/article/10.1088/1402-4896/acfce9
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