How to Approach This Book Revisited

The book has been written with two audiences in mind. The primary audience is readers who are entering a field of research where they will perform DFT calculations (and perhaps other kinds of computational chemistry or materials modeling) on a daily basis. If this describes you, it is important that you perform as many of the exercises at the end of the chapters as possible. These exercises have been chosen to require relatively modest computational resources while exploring most of the key ideas introduced in each chapter. Simply put, if your aim is to enter a field where you will perform calculations, then you must actually do calculations of your own, not just read about other people s work. As in almost every endeavor, there are many details that are best learned by experience. For readers in this group, we recommend reading through every chapter sequentially. 

4-9 appears most relevant to you. If (when ) your flight is delayed, read one of the chapters that doesn t appear directly relevant to your specific research interests—we hope that you will learn something interesting. 

We have opted to defer the cmcial issue of the accuracy of DFT calculations until chapter 10, after introducing the application of DFT to a wide variety of physical properties in the preceding chapters. The discussion in that chapter emphasizes that this topic cannot be described in a simplistic way. Chapter 10 also points to some of the areas in which rapid developments are currently being made in the application of DFT to challenging physical problems. 

Honkala, A. Heilman, I. N. Remediakis, A. Logadottir, A. Carlsson, S. Dahl, 

Christensen, and J. K. Nprskov, Ammonia Synthesis from First-Principles Calculations, Science 307 (2005), 555. 

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