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Home > Press > Research and Markets: Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology

Abstract:
Research and Markets (www.researchandmarkets.com/research/d6667d/computational_meth) has announced the addition of John Wiley and Sons Ltd's new book "Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology" to their offering.

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

Dublin, Ireland | Posted on January 25th, 2012

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.

Key Topics Covered:

A. DFT: The Basic Workforce

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

B. Higher-Accuracy Methods

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

C. More-Economical Methods

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

D. Advanced Applications

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

Author:

JEFFREY R. REIMERS

####

For more information, please click here

Contacts:
Research and Markets
Laura Wood, Senior Manager,

U.S. Fax: 646-607-1907
Fax (outside U.S.): +353-1-481-1716

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