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

"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 t...

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Bibliographic Details
Other Authors: Reimers, Jeffrey R.
Format: eBook
Published: Hoboken, N.J. : Wiley, 2011.
Online Access:CONNECT
Table of Contents:
  • 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.