Start with the book by Feliciano Giustino (https://storion.ru/books/Giustino14book.pdf ). It provides a friendly and accessible introduction to the fundamentals of DFT modeling. Read Chapter 1, Chapter 2, and Chapter 3 (~50 pages).

You can additionally use the book by David Sholl, which also gives a very good introduction to DFT: https://storion.ru/books/Sholl09book.pdf . From this book, you should read the “Nuts and Bolts” chapter after finishing Giustino.

After that, you need to read the Li-ion review: https://storion.ru/books/Masse2017review_liion.pdf .

Study the VASP documentation and complete the lab assignment: https://storion.ru/ccmm/rec6