At the University, I chose the organic chemistry path and to better understand my experimental works I started studying computational chemistry on my own. There are a lot of books in this field, but I found the book "Computational organic chemistry" by Steven Bachrach very useful as a starting point. While still explaining the theory behind every methods with a bit of mathematics, it was easy for a newbie like me to join this wonderful world thanks to the many examples reported.

I would like to know if there are similar books related to computational chemistry of solid state materials. I would like to see an answer for every book and the related upvotes to better choose between the suggested books.

  • $\begingroup$ It will be very difficult to have only ONE book that fill your needs. It would be better if you pick several instead only one. Also, the answers can be biased. $\endgroup$
    – Camps
    Commented Jun 4, 2021 at 12:51
  • $\begingroup$ @Camps Yes, I know. For this reason I ask for books, but being this field new to me I would like to have some suggestions for some easy-to-read books to start with. While the field of computational chemistry for molecule is relatively simple, the solid state is a bit more complicated because it involves also the knowledge of some basics of crystal structure that i miss. $\endgroup$
    – NickZ
    Commented Jun 5, 2021 at 10:38

4 Answers 4


Its a bit more on the physics side but for solid-state physics I quite liked the "The Oxford Solid State Basics". Its a very good intro because its quite short so you can actually go through most of it unlike some others which are too long so you only end up reading a fraction of it. What is also another great thing about is that the lecture series is freely available on youtube.



This website CompMatPhys is an excellent starting point. It is free and self paced, and the videos are really good.

It was linked by Jack, as an answer to a different question. I will find it and update and link to it as well so that Jack gets his due credit.


Title: Electronic Structure Calculations for Solids and Molecules

Author: Jorge Kohanoff
Year: 2006
ISBN: 9780521815918
Link: http://www.cambridge.org/9780521815918


Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This 2006 graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods based on Hartree-Fock theory. The basic approximations are thoroughly discussed, and an in-depth overview of recent advances and alternative approaches in DFT is given. The second part discusses the different practical methods used to solve the electronic structure problem computationally, for both DFT and Hartree-Fock approaches. Adopting a unique and open approach, this textbook is aimed at graduate students in physics and chemistry, and is intended to improve communication between these communities. It also serves as a reference for researchers entering the field.


  • Preface
  • List of symbols
  • List of acronyms
  • Part I. Theory:
  1. The problem of the structure of matter
  2. The electronic problem
  3. Quantum many-body theory: chemical approaches
  4. Density function theory
  5. Exchange and correlation in DFT: approximation and their performance
  • Part II. Computational Methods:
  1. Solving the electronic problem in practice
  2. Atomic pseudopotentials
  3. Basis sets
  4. Electronic structure methods
  5. Simplified approaches to the electronic problem
  6. Diagonalization and electronic self-consistency
  7. First-principles molecular dynamics (Car-Parrinello)
  • Index.

More from the quantum chemistry side, a general introductory textbook with a good chapter about solids:

Lucjan Piela: Ideas of Quantum Chemistry

The book (link here) has a very broad scope of topics from fundamental quantum physics to quantum chemistry, explores basic quantum chemical models such as Hartree-Fock, DFT as well as post-Hartree-Fock methods, but also includes chapters on relativistic quantum chemistry, nuclear motion, spectroscopy, chemical reactions, complex systems, and - on the point raised in your question - a good coverage of periodic solid state systems. The many appendices cover many essential mathematical tools and tricks. Finally, the book is written in a warm tone and an extremely engaging style with anecdotes, history and future directions sprinkled in.

It used to be a single book but the latest edition has two volumes. The chapter on periodic systems is in Vol. 2.

It is quite expensive though so maybe inquire at a library.


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