As someone new to this field, what are some effective strategies or resources I can utilize to study and understand the Quantum ESPRESSO algorithm from scratch?
$\begingroup$
$\endgroup$
2
-
2$\begingroup$ Could you clarify one thing please: do you want to learn how to use QE to investigate material properties (so that you can publish paper on first-principle study of some materials)? or do you want to learn the algorithm and the math that run QE such as BFGS algorithm, various diagonalization techniques, etc.? $\endgroup$– Abdul Muhaymin -Free PalestineCommented Apr 1 at 16:29
-
$\begingroup$ @AbdulMuhaymin I want to learn the algorithm and the math behind quantum espresso, $\endgroup$– Joyal sunnyCommented Apr 1 at 17:26
Add a comment
|
1 Answer
$\begingroup$
$\endgroup$
1
Most plane-wave codes are really very similar, so learning one is learning them all. There are important differences between pseudopotentials, PAW, LAPW, etc, but you can worry about that later.I recommend several books. This is how I learned.
For detailed overview of theory see here. For a more friendly intro more focused on the programming itself, I recommend this this book. There are also good lecture not series by many people and groups. In particular I recommend the ones by Paolo Gianozzi (author of quantum espresso). You will have to translate the site english or some other language and find the lectures you want. I did this a few years ago and there is lots of good content! The link is here.
Cheers!
-
1