Chemistry Reference
In-Depth Information
The second audience is people who are unlikely to routinely perform their
own calculations, but who work in a field where DFT calculations have
become a “standard” approach. For this group, it is important to understand
the language used to describe DFT calculations and the strengths and limit-
ations of DFT. This situation is no different from “standard” experimental
techniques such as X-ray diffraction or scanning electron microscopy, where
a working knowledge of the basic methods is indispensable to a huge commu-
nity of researchers, regardless of whether they personally apply these methods.
If you are in this audience, we hope that this topic can help you become a soph-
isticated consumer of DFT results in a relatively efficient way. If you have a
limited amount of time (a long plane flight, for example), we recommend
that you read Chapter 3, Chapter 10, and then read whichever of Chapters
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 consciously limited the length of the topic in the belief that the pro-
spect of reading and understanding an entire topic of this length is more
appealing than the alternative of facing (and carrying) something the size of
a large city's phone book. Inevitably, this means that our coverage of various
topics is limited in scope. In particular, we do not examine the details of DFT
calculations using localized basis sets beyond the cursory treatment already
presented in this chapter. We also do not delve deeply into the theory of
DFT and the construction of functionals. In this context, the word “introduc-
tion” appears in the title of the topic deliberately. You should view this topic as
an entry point into the vibrant world of DFT, computational chemistry, and
materials modeling. By following the resources that are listed at the end of
each chapter in the Further Reading section, we hope that you will continue
to expand your horizons far beyond the introduction that this topic gives.
We have opted to defer the crucial 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.
REFERENCES
1. K. Honkala, A. Hellman, I. N. Remediakis, A. Logadottir, A. Carlsson, S. Dahl,
C. H. Christensen, and J. K. Nørskov, Ammonia Synthesis from First-Principles
Calculations,
Science 307
(2005), 555.
2. R. Schweinfest, A. T. Paxton, and M. W. Finnis, Bismuth Embrittlement of Copper
is an Atomic Size Effect,
Nature 432
(2004), 1008.
