People, I am a beginner in material modeling (I am studing solid state in Quantum ESPRESSO) and I am having a lot of difficulty with basic terms like "k-points", "Miller Indices", "Band Structure" etc. I have never studied any subject about the solid state in my course. However, I saw an introduction course about material science (the main bibliography is Materials Science and Engineering: An Introduction, by Callister Jr and Rethwisch).

Do you think that this is an appropriate course or there are others more important for me to take?

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  • 2
    $\begingroup$ My recommendation is go to the source! Nothing will be better than a course in Solid State Physics. Any other course/book will suppose that you already know the basic concepts. $\endgroup$
    – Camps
    Dec 22, 2022 at 15:25
  • $\begingroup$ Sir, thanks for your advice, however, is not Solid State Physics an advanced course? I have not already studied the basics physics course in my grade. $\endgroup$ Dec 22, 2022 at 16:47
  • $\begingroup$ No, Solid State Physics is not an advanced course. If your university don't have any course, you can look for online available courses like this one, for example. $\endgroup$
    – Camps
    Dec 22, 2022 at 17:08
  • $\begingroup$ Are you at a university? Which one? $\endgroup$ Feb 2, 2023 at 21:50
  • $\begingroup$ @NikeDattani I am an under in chemistry. $\endgroup$ Feb 3, 2023 at 23:18

1 Answer 1


I am no expert or experienced in this field. All my suggestions are based on my own experience as a beginner in matter modeling.

About the textbook

This textbook you mentioned is sufficient for a brief introduction to material science. In terms of matter modeling, you may find ch 3 and 4 of this textbook helpful which covered unit cells, cubic lattices, packing, imperfection, etc. Other chapters are not needed to understand basic concepts at the beginning.

A recommended book for beginner

Aside from this book, for an absolute beginner, arguably the best approach is to study ch 4,5, and 6 of "Computational Material Science" by June Gunn Lee. Ch 4 covers the basics of 'first-principle calculation" and ch 5 covers the concept related to DFT such as HK theorem, KS equations, XC functional, SCF procedure, etc. After "reading" these chapters, you can finally start reading ch 6 which covers pseudopotential (PP), plane-wave expansion (PW), Brillouin Zone (BZ), Periodic Boundary Conditions (PBC) or Bloch theorem, k-points, etc. This is the most important chapter.


At this stage, you now know all the basics and you can start doing simple calculations. There are a lot of software choices available. I recommend starting with Quantum ESPRESSO (QE) since it is free, nicely documented, and also has an active user forum. You can either follow the official QE tutorial on their website, or various youtube tutorials (such as QuantumNerd or PhysicsWhiz), or ch 7 of Lee's book to learn QE. Also, in 2023, a new book has been published focused solely on solid-state physics with QE, see a preview here. (I think this is the first of its kind).

This book is very good in terms of compatibility with the updated version, and it also teaches the reader about shell scripting, running batch jobs, parallel execution, etc. Most importantly, the installation instruction (which is usually the most hectic part) found in this book is the least confusing in my opinion.


A complete beginner might prefer to start with a Graphical User Interface (GUI) instead of the command-line approach suggested in the above-mentioned books/tutorials. something like BURAI. It will heavily simplify creating the input files, visualizing the materials, and managing the project. Later, once the user becomes comfortable, s/he can move to a command-line approach. But then again, for a slab or a lot of atoms, a GUI can be very helpful for efficiently producing the input files. Then the user can copy/inspect that input file and run that on an actual machine.


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