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Computational Materials Science: From Ab Initio to Monte Carlo Methods (Springer Series in...
Product Description This book introduces new theoretical techniques in materials research. With the computer power now available, it is possible to use numerical techniques to study various physical and chemical properties of complex materials from first principles. Some typical examples are presented and all the necessary equations and plots are included so that readers can fully understand the details. This book offers the materials scientist access to, and an understanding of the modern development of molecular dynamics and Monte Carlo simulation. It will also be of interest to physicists and chemists engaged in materials research. Book Info Introduces new theoretical techniques in materials research. Offers the materials scientist access to, and an understanding of the modern development of molecular dynamics and Monte Carlo simulation. DLC: Materials--Computer simulation. Reader Reviews I read this book to learn more about my field of study; computational materials science. I found it thorough; it covered all the major aspects for modelling of condensed phases at the atomic scale: Monte Carlo, Moleculary Dynamics, statistical thermo, and ab initio methods. The strong point of this book compared to others on the same subject is that the amount of space devoted to the various subjects closely corresponds to the amount of work done in those subjects. Therefore, a lot of space is spent on empirical and semi-empirical methods. Density functional theory, which is the workhorse of today's high-end simulations, gets shorted here. Only a couple of pages are spent on it. This contrasts strongly with other books on the same subject, like the books by Raabe, or Catlow, or Finnis, where DFT gets at least a whole chapter to itself. Likewise, there is not much on electronic structure. There are a fair number of examples in this book, but few are simple enough for the first-timer to follow. The examples tend to show of the abilities of simulations; and not the nuts and bolts of how to do them. As such, this book is great for an introductory course on computer simulations of materials; assuming the reader has a background in materials science. It is not a good book for a course on DFT, computational quantum mechanics, or solid state calculations. Comment | | (Report this)
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