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(Ebook PDF) Computational Methods for Large Systems Electronic Structure Approaches for Biotechnology and Nanotechnology 1st Edition by Jeffrey Reimers isbn 9780470487884 0470487887 full chapters

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Computational Methods for Large Systems Electronic Structure Approaches for Biotechnology and Nanotechnology 1st Edition Jeffrey R. Reimers Digital Instant Download

Author(s): Jeffrey R. Reimers
ISBN(s): 9780470487884, 0470487887
Edition: 1
File Details: PDF, 72.61 MB
Year: 2011
Language: english
SKU: EB-2355872 Category: Tag:

(Ebook PDF) Computational Methods for Large Systems Electronic Structure Approaches for Biotechnology and Nanotechnology 1st Edition by Jeffrey Reimers-Ebook PDF Instant Download/Delivery:9780470487884, 0470487887

Instant download Full Chapter of  Computational Methods for Large Systems Electronic Structure Approaches for Biotechnology and Nanotechnology 1st Edition  after payment

Product details:

ISBN 10:0470487887

ISBN 13:9780470487884

Author: Jeffrey R. Reimers 

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:

Here are the chapter titles:

A. DFT: The Basic Workforce

  • Chapter 1: Principles of Density Functional Theory: Equilibrium and Nonequilibrium Applications
  • Chapter 2: SIESTA: A Linear-Scaling Method for Density Functional Calculations
  • Chapter 3: Large-Scale Plane-Wave-Based Density Functional Theory: Formalism, Parallelization, and Applications

B. Higher-Accuracy Methods

  • Chapter 4: Quantum Monte Carlo, Or, Solving the Many-Particle Schrödinger Equation Accurately While Retaining Favorable Scaling with System Size
  • Chapter 5: Coupled-Cluster Calculations for Large Molecular and Extended Systems
  • Chapter 6: Strong-Correlated Electrons: Renormalized Band Structure Theory and Quantum Chemical Methods

C. More-Economical Methods

  • Chapter 7: The Energy-Based Fragmentation Approach for Ab Initio Calculations of Large Systems
  • Chapter 8: MNDO-like Semiempirical Molecular Orbital Theory and Its Application to Large Systems
  • Chapter 9: Self-Consistent-Charge Density Functional Tight-Binding Method: An Efficient Approximation of Density Functional Theory
  • Chapter 10: Introduction to Effective Low-Energy Hamiltonians in Condensed Matter Physics and Chemistry

D. Advanced Applications

  • Chapter 11: SIESTA: Properties and Applications
  • Chapter 12: Modeling Photobiology Using Quantum Mechanics and Quantum Mechanics/Molecular Mechanics Calculations
  • Chapter 13: Computational Methods for Modeling Free-Radical Polymerization
  • Chapter 14: Evaluation of Nonlinear Optical Properties of Large Conjugated Molecular Systems by Long-Range-Corrected Density Functional Theory
  • Chapter 15: Calculating the Raman and HyperRaman Spectra of Large Molecules and Molecules Interacting with Nanoparticles
  • Chapter 16: Metal Surfaces and Interfaces: Properties from Density Functional Theory
  • Chapter 17: Surface Chemistry and Catalysis from Ab Initio-Based Multiscale Approaches
  • Chapter 18: Molecular Spintronics
  • Chapter 19: Calculating Molecular Conductance

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Tags:

Computational Methods,Large Systems,Electronic Structure,Biotechnology,Nanotechnology,Jeffrey Reimers