Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology

Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology

Editor(s): Jeffrey R. Reimers

Published Online: 5 JUL 2011 01:42PM EST

Print ISBN: 9780470487884

Online ISBN: 9780470930779

DOI: 10.1002/9780470930779

About this Book

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.

Table of contents

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  1. Part A: DFT: The Basic Workhorse

  2. Part B: Higher-Accuracy Methods

    1. Chapter 5

      Coupled-Cluster Calculations for Large Molecular and Extended Systems (pages 167–200)

      Karol Kowalski, Jeff R. Hammond, Wibe A. de Jong, Peng-Dong Fan, Marat Valiev, Dunyou Wang and Niranjan Govind

  3. Part C: More-Economical Methods

  4. Part D: Advanced Applications

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