Computational methods for large systems : electronic structure approaches for biotechnology and nanotechnology /

• Συγγραφή απο Οργανισμό/Αρχή: Wiley InterScience (Online service)
• Άλλοι συγγραφείς: Reimers, Jeffrey R.
• Μορφή: Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Hoboken, N.J. : Wiley, 2011.
• Θέματα: Nanostructured materials > Computer simulation.; Nanotechnology > Data processing.; Biotechnology > Data processing.; Electronics > Materials > Computer simulation.; SCIENCE > Nanoscience.; TECHNOLOGY & ENGINEERING > Nanotechnology & MEMS.; Electronic books.

 "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."--   Provided by publisher. 

 Frontmatter -- DFT: The Basic Workhorse. Principles of Density Functional Theory: Equilibrium and Nonequilibrium Applications / Ferdinand Evers -- SIESTA: A Linear-Scaling Method for Density Functional Calculations / Julian D Gale -- Large-Scale Plane-Wave-Based Density Functional Theory: Formalism, Parallelization, and Applications / Eric Bylaska, Kiril Tsemekhman, Niranjan Govind, Marat Valiev -- Higher-Accuracy Methods. Quantum Monte Carlo, Or, Solving the Many-Particle Schr̲dinger Equation Accurately While Retaining Favorable Scaling with System Size / Michael D Towler -- Coupled-Cluster Calculations for Large Molecular and Extended Systems / Karol Kowalski, Jeff R Hammond, Wibe A de Jong, Peng-Dong Fan, Marat Valiev, Dunyou Wang, Niranjan Govind -- Strongly Correlated Electrons: Renormalized Band Structure Theory and Quantum Chemical Methods / Liviu Hozoi, Peter Fulde -- More-Economical Methods. The Energy-Based Fragmentation Approach for Ab Initio Calculations of Large Systems / Wei Li, Weijie Hua, Tao Fang, Shuhua Li -- MNDO-Like Semiempirical Molecular Orbital Theory and Its Application to Large Systems / Timothy Clark, James J P Stewart -- Self-Consistent-Charge Density Functional Tight-Binding Method: An Efficient Approximation of Density Functional Theory / Marcus Elstner, Michael Gaus -- Introduction to Effective Low-Energy Hamiltonians in Condensed Matter Physics and Chemistry / Ben J Powell -- Advanced Applications. SIESTA: Properties and Applications / Michael J Ford -- Modeling Photobiology Using Quantum Mechanics and Quantum Mechanics/Molecular Mechanics Calculations / Xin Li, Lung Wa Chung, Keiji Morokuma -- Computational Methods for Modeling Free-Radical Polymerization / Michelle L Coote, Ching Y Lin -- Evaluation of Nonlinear Optical Properties of Large Conjugated Molecular Systems by Long-Range-Corrected Density Functional Theory / Hideo Sekino, Akihide Miyazaki, Jong-Won Song, Kimihiko Hirao -- Calculating the Raman and HyperRaman Spectra of Large Molecules and Molecules Interacting with Nanoparticles / Nicholas Valley, Lasse Jensen, Jochen Autschbach, George C Schatz -- Metal Surfaces and Interfaces: Properties from Density Functional Theory / Irene Yarovsky, Michelle J S Spencer, Ian K Snook -- Surface Chemistry and Catalysis from Ab Initio₆Based Multiscale Approaches / Catherine Stampfl, Simone Piccinin -- Molecular Spintronics / Woo Youn Kim, Kwang S Kim -- Calculating Molecular Conductance / Gemma C Solomon, Mark A Ratner -- Index.