This is an outstanding monograph on the background and use of density functional theory (DFT) in materials science. Dr. Feliciano Giustino has written a textbook that it is accessible to students in an undergraduate physics or a graduate physics/materials science program. However a dedicated and passionate undergraduate in chemistry or materials science may also find this book of interest. The main theme of this text is not to focus on the theoretical development behind DFT but on the outcomes and various approximations that enable us to study the structures and properties as it relates to materials. The authors does this by including useful exercises and results from DFT calculations to further illustrate the predictive capabilities of the derived theories.
The book is extremely well organized with the more advanced topics such as dielectric and magnetic properties left to the last two chapters. Chapters 1-4 start with the basics outcomes of quantum mechanics and the Kohn-Sham/Kohn-Hohenberg theorems (i.e. DFT). In Chapters 5-8 the author focuses on the predictions made by DFT with regards to structure and elastic/vibrational properties. Dr. Feliciano Giustino does a really good job at linking DFT predictions to experimental measurements by using case-studies from literature. Chapter 9 focuses on the calculation of electronic bandstructures and DFT's shortcomings. Finally, in chapters 10 and 11 the author explains the theory and use of DFT to calculate the dielectric and magnetic properties of materials. These last two chapters are intended to be a light introduction and many references are given for the enthusiastic reader.
What makes this book so fantastic is the how well it is written. The author leaves no ambiguity to the outcomes and interpretation of DFT. I also really like how Dr. Feliciano Giustino always includes direct references to relevant literature, thereby ensuring that the advanced or curious reader is able to expand upon the theories discussed in the text. Toward this end, I will note that if its been some time since you've studied quantum mechanics or solid state physics you should have the following standard textbooks at your side while reading this: Quantum Mechanics by E. Merzbacher, Solid State Physics by Ashcroft and Mermin, and Introduction to Solid State Physics by Kittel. The author refers to these references numerous times throughout this textbook.
This book is not a “how-to” guide to running DFT calculations. For that your best-off using a book like Computational Material Science by June Gunn Lee. I do think it would be worth Dr. Feliciano Giustino's time to develop an independent “workbook” to accompany this text whereby he demonstrates how to perform many of the DFT calculations which are covered and highlighted in this text. Ideally this would be best done with an open-source DFT code. This could then be adapted by an instructor or the independent learner to use as a “hands-on” teaching guide; this is probably more pertinent for the independent learner. I think this is important for three reasons:
1. It helps the reader better grasp the unclear nomenclature associated with calculation outputs from DFT codes.
2. The nuances associated with running any DFT calculation such as tolerances, cutoff energies, k-space integration, smearing, etc.
3. Differences in predictions between the various basis sets, exchange-correlation functionals, and pseudopotentials.
Overall I strongly recommend this book!
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Reviews with images
A Good Introduction to DFT
The book did not meet my expectations in purchasing it: To learn HOW TO model materials using DFT.This book is a beautiful introduction to DFT plus lots of useful references.However it FAILED to show one HOW TO use Quantum ESPRESSO and other software that implement DFT.It also failed to show how DFT could be used to design SUPERCONDUCTORS, my field of deep interest.The book is well organised, well written, as a gentle introduction to DFT, which really should be the title!On real world materials modelling, this is not the book to buy.
Top reviews from the United States
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Reviewed in the United States on June 20, 2015
Reviewed in the United States on October 10, 2021
The book did not meet my expectations in purchasing it: To learn HOW TO model materials using DFT.
This book is a beautiful introduction to DFT plus lots of useful references.
However it FAILED to show one HOW TO use Quantum ESPRESSO and other software that implement DFT.
It also failed to show how DFT could be used to design SUPERCONDUCTORS, my field of deep interest.
The book is well organised, well written, as a gentle introduction to DFT, which really should be the title!
On real world materials modelling, this is not the book to buy.
This book is a beautiful introduction to DFT plus lots of useful references.
However it FAILED to show one HOW TO use Quantum ESPRESSO and other software that implement DFT.
It also failed to show how DFT could be used to design SUPERCONDUCTORS, my field of deep interest.
The book is well organised, well written, as a gentle introduction to DFT, which really should be the title!
On real world materials modelling, this is not the book to buy.
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Top reviews from other countries
Cliente Amazon
A very helpful book for applications of DFT
Reviewed in Italy on February 13, 2024
Christopher
A good guide and a modern text.
Reviewed in the United Kingdom on September 17, 2014