- Hardcover: 688 pages
- Publisher: Wiley-Blackwell (2 Sep 2011)
- Language English
- ISBN-10: 0470487887
- ISBN-13: 978-0470487884
- Product Dimensions: 23.6 x 16 x 3.8 cm
- See Complete Table of Contents
Computational Methods for Large Systems
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Product Description
While its results normally complement the information obtained by chemical experiments, computer computations can in some cases predict unobserved chemical phenomena Electronic–Structure Computational Methods for Large Systems gives readers a simple description of modern electronic–structure techniques. It shows what techniques are pertinent for particular problems in biotechnology and nanotechnology and provides a balanced treatment of topics that teach strengths and weaknesses, appropriate and inappropriate methods. It’s a book that will enhance the your calculating confidence and improve your ability to predict new effects and solve new problems.
From the Back Cover
Learn how to choose and apply the best electronic structure methods to solve real–world problems in nanotechnology and biotechnology
There are a variety of computational methods to choose from to solve almost any electronic structure problem in nanotechnology and biotechnology, including problems involving complex systems with hundreds of thousands of atoms. This book presents the best and most useful of these computational methods, carefully explaining each one′s strengths and weaknesses. Moreover, a broad range of practical applications are developed and then demonstrated with the use of detailed examples, helping you choose the best method for your particular needs.
Each chapter of Computational Methods for Large Systems has been written by one or more leading experts in the development and application of computational methods. Chapters are logically organized into four parts:
Part A, DFT: The Basic Workhorse, explores the use of density–functional theory (DFT) for performing electronic structure computations on ground and excited states of large biological, chemical, and physical systems.
Part B, Higher Accuracy Methods, presents methods that can be used when modern DFT approaches don′t work, including quantum Monte Carlo, coupled cluster calculations, and renormalized band–structure theory.
Part C, More Economical Methods, examines methods such as semi–empirical DFT and Hartree–Fock–based approaches as well as empirical Hubbard models that enable researchers to work with larger systems at more approximate levels.
Part D, Advanced Applications, applies electronic structure methods to nanoparticle and graphene structure, photobiology, control of polymerization processes, non–linear optics, nanoparticle optics, heterogeneous catalysis, spintronics, and molecular electronics.
With extensive references to the primary literature, Computational Methods for Large Systems is an ideal reference for computational scientists as well as a text for graduate students in computational chemistry, physics, biochemistry, biotechnology, materials science, and nanoscience.
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6 reviews
1 of 1 people found the following review helpful
applications of density functionals
29 Mar 2012
Format:Hardcover|Amazon Vine™ Review
(What's this?)
When I was studying solid state physics in the 1980s, the extent of the applications in this book would have been a distant dream. The ability to take the methods then necessarily restricted to simple small groups of atoms, or to simple geometric arrangements of bulk crystals, and to use these in biotech or what is now called nanotech was lacking. The many chapters are a good testament to the immense advances in computational power.
The first section of the book delves into the basics of density functional theory. It starts from the basics of defining a Hamiltonian. Where the parts of this will be familiar to the physicist in condensed matter. Like the Hartree term. Also, time dependent methods are summarised. Given the full DFT, various numerical approximations are mooted, especially SIESTA.
The second section describes methods with better accuracy. Though the trade off is almost invariably greater computation time. While the third section continues, by bringing in tight binding and molecular orbital ideas. These have been around for decades, but current computational power is shown here to give them more reach.
It is the fourth section of the text that really gets into the meat. A set of applications, ranging from the study of interfaces and metal surfaces to ab initio methods that use Monte Carlo simulations. The molecular dynamics of nanoparticles is derived. But now using quantum treatments, where traditionally only Newtonian mechanics was likely to be the starting point.
The first section of the book delves into the basics of density functional theory. It starts from the basics of defining a Hamiltonian. Where the parts of this will be familiar to the physicist in condensed matter. Like the Hartree term. Also, time dependent methods are summarised. Given the full DFT, various numerical approximations are mooted, especially SIESTA.
The second section describes methods with better accuracy. Though the trade off is almost invariably greater computation time. While the third section continues, by bringing in tight binding and molecular orbital ideas. These have been around for decades, but current computational power is shown here to give them more reach.
It is the fourth section of the text that really gets into the meat. A set of applications, ranging from the study of interfaces and metal surfaces to ab initio methods that use Monte Carlo simulations. The molecular dynamics of nanoparticles is derived. But now using quantum treatments, where traditionally only Newtonian mechanics was likely to be the starting point.
Another collection mostly on DFT
3 April 2012
Format:Hardcover|Amazon Vine™ Review
(What's this?)
I'm always baffled and amazed that those using DFT either don't know the limitations of the methods being used, or they just ignore them. The most glaring example is the band gap problem, which has been known for a very long time, in which DFT does a horrific job (it predicts diamond to be a conductor). While the treatment on DFT is good when compared with that given in other texts and reviews, they completely ignore this element until in one of the final chapters they mention in one line that there are problems with the band gap and it can be remedied using GW methods. That's it. There's not even a reference given. I understand wanting your method to get the job done fast, but what good is it if the answers you get out aren't really that great? When you're dealing with materials and extended systems, where the band gap is one of the defining characteristics of a material, you might want to rethink your approach.
The other chapters not on DFT were good as well, though the QMC chapter was a little gimmicky in the language used, and the CC chapter decided to use notation that contravenes what has been used for several decades (S instead of N for the system size). I'm being picky, but this is supposed to be a professional text.
Decent book for an intro into this topic, but definitely does not go into the cons of using cheap methods, which will get you in trouble when you start looking at truly interesting problems and systems, nor does it cover everything available. (ABINIT, a free program, has the capability to do GW calculations on extended systems, among many others; though, GW is really just coupled-cluster theory approached from a different angle than the exponential ansatze typically taken for describing the wave function)
The other chapters not on DFT were good as well, though the QMC chapter was a little gimmicky in the language used, and the CC chapter decided to use notation that contravenes what has been used for several decades (S instead of N for the system size). I'm being picky, but this is supposed to be a professional text.
Decent book for an intro into this topic, but definitely does not go into the cons of using cheap methods, which will get you in trouble when you start looking at truly interesting problems and systems, nor does it cover everything available. (ABINIT, a free program, has the capability to do GW calculations on extended systems, among many others; though, GW is really just coupled-cluster theory approached from a different angle than the exponential ansatze typically taken for describing the wave function)
0 of 2 people found the following review helpful
Excellent source of information
5 April 2012
Format:Hardcover|Amazon Vine™ Review
(What's this?)
I needed a refresher course in Computational Theory but didn't want to be overwhelmed or bogged down by a textbook that was heavy in muddled lingo and light on actual methods to try out on my own. Well, this book was just what I needed.
The text is super easy to follow and has an abundance of actual well laid out methods to practice with. Having both descriptive approaches and methodological techniques was impressive to me since a reader can use each example to the best of their ability. I personally need to practice what I am reading and this was perfect for me. I think the author provided an amazing step-by-step to understanding the algorithms and functions that make up the various methods revolving around computational theory.
I was also highly impressed with the chapter layouts.
This book is going to be heavy on math skills so be prepared for some calculus and chemistry with the highly technological driven information provided. Well written, thorough and highly informative. I recommend this book to anyone looking to brush up or learn new information on the field.
The text is super easy to follow and has an abundance of actual well laid out methods to practice with. Having both descriptive approaches and methodological techniques was impressive to me since a reader can use each example to the best of their ability. I personally need to practice what I am reading and this was perfect for me. I think the author provided an amazing step-by-step to understanding the algorithms and functions that make up the various methods revolving around computational theory.
I was also highly impressed with the chapter layouts.
This book is going to be heavy on math skills so be prepared for some calculus and chemistry with the highly technological driven information provided. Well written, thorough and highly informative. I recommend this book to anyone looking to brush up or learn new information on the field.
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