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

Copyright © 2011 John Wiley & Sons, Inc.

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

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About The Product

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

    1. You have free access to this content
      Frontmatter (pages i–xxii)

  2. Part A: DFT: The Basic Workhorse

    1. Chapter 1

      Principles of Density Functional Theory: Equilibrium and Nonequilibrium Applications (pages 1–44)

      Ferdinand Evers

    2. Chapter 2

      SIESTA: A Linear-Scaling Method for Density Functional Calculations (pages 45–75)

      Julian D. Gale

    3. Chapter 3

      Large-Scale Plane-Wave-Based Density Functional Theory: Formalism, Parallelization, and Applications (pages 77–116)

      Eric Bylaska, Kiril Tsemekhman, Niranjan Govind and Marat Valiev

  3. Part B: Higher-Accuracy Methods

    1. Chapter 4

      Quantum Monte Carlo, Or, Solving the Many-Particle Schrödinger Equation Accurately While Retaining Favorable Scaling with System Size (pages 117–166)

      Michael D. Towler

    2. 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. Chapter 6

      Strongly Correlated Electrons: Renormalized Band Structure Theory and Quantum Chemical Methods (pages 201–224)

      Liviu Hozoi and Peter Fulde

  4. Part C: More-Economical Methods

    1. Chapter 7

      The Energy-Based Fragmentation Approach for Ab Initio Calculations of Large Systems (pages 225–258)

      Wei Li, Weijie Hua, Tao Fang and Shuhua Li

    2. Chapter 8

      MNDO-Like Semiempirical Molecular Orbital Theory and Its Application to Large Systems (pages 259–286)

      Timothy Clark and James J. P. Stewart

    3. Chapter 9

      Self-Consistent-Charge Density Functional Tight-Binding Method: An Efficient Approximation of Density Functional Theory (pages 287–307)

      Marcus Elstner and Michael Gaus

    4. Chapter 10

      Introduction to Effective Low-Energy Hamiltonians in Condensed Matter Physics and Chemistry (pages 309–366)

      Ben J. Powell

  5. Part D: Advanced Applications

    1. Chapter 11

      SIESTA: Properties and Applications (pages 367–395)

      Michael J. Ford

    2. Chapter 12

      Modeling Photobiology Using Quantum Mechanics and Quantum Mechanics/Molecular Mechanics Calculations (pages 397–433)

      Xin Li, Lung Wa Chung and Keiji Morokuma

    3. Chapter 13

      Computational Methods for Modeling Free-Radical Polymerization (pages 435–474)

      Michelle L. Coote and Ching Y. Lin

    4. Chapter 14

      Evaluation of Nonlinear Optical Properties of Large Conjugated Molecular Systems by Long-Range-Corrected Density Functional Theory (pages 475–491)

      Hideo Sekino, Akihide Miyazaki, Jong-Won Song and Kimihiko Hirao

    5. Chapter 15

      Calculating the Raman and HyperRaman Spectra of Large Molecules and Molecules Interacting with Nanoparticles (pages 493–514)

      Nicholas Valley, Lasse Jensen, Jochen Autschbach and George C. Schatz

    6. Chapter 16

      Metal Surfaces and Interfaces: Properties from Density Functional Theory (pages 515–559)

      Irene Yarovsky, Michelle J. S. Spencer and Ian K. Snook

    7. Chapter 17

      Surface Chemistry and Catalysis from Ab Initio–Based Multiscale Approaches (pages 561–588)

      Catherine Stampfl and Simone Piccinin

    8. Chapter 18

      Molecular Spintronics (pages 589–613)

      Woo Youn Kim and Kwang S. Kim

    9. Chapter 19

      Calculating Molecular Conductance (pages 615–648)

      Gemma C. Solomon and Mark A. Ratner

    1. You have free access to this content
      Index (pages 649–659)

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