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