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

INDICE: Preface. Acknowledgments. Dedication. Part A. DFT: The Basic Workhourse. 1. Principles of density-functional theory: basic ideas for equilibrium and non-equilibrium applications (Ferdinand Evers). 2. SIESTA: A Linear-scaling method for density functional calculations (Julian D. Gale). 3. Large-Scale Plane-Wave-Based Density-Functional Theory: Formalism, Parallelization, and Applications (Eric Bylaska, Kiril Tsemekhman, Niranjan Govind, and Marat Valiev). Part B: Higher Accuracy Methods. 4. Quantum Monte Carlo, or, how to solve the many-particle Schrödinger equation accurately whilst retaining favorable scaling with system size (Michael D. Towler). 5. Coupled Cluster Calculations forLarge Molecular and Extended Systems (Karol Kowalski, Jeff R. Hammond, Wibe A. de Jong, Peng-Dong Fan, Marat Valiev, Dunyou Wang, Govind). 6. Strongly correlated electrons: renormalized band structure theory and quantum chemical methods (Liviu Hozoi and Peter Fulde). Part C: More Economical Methods. 7. The energy-based fragmentation approach for computing total energies, structures, andmolecular properties of large system at the ab initio levels (Wei Li, Weihie Hua, Tao Fang, and Shuhua Li). 8. MNDO-like Semiempirical Molecular Orbital Theory and its Application to Large Systems (Timothy Clark and James J. P. Stewart). 9. The Self-Consistent-Charge Density-Functional Thigh-Binding (SCC-DFTB)method: An efficient approximation of Density Functional Theory (Marcus Elstner and Michael Gaus). 10. An introduction to effective low-energy Hamiltoniansin condensed matter physics and chemistry (Ben J. Powell). Part D. Advanced Applications. 11. SIESTA: Properties and Applications (Michael J. Ford). 12. Modeling Photobiology Using Quantum Mechanics (QM) and Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations (Xin Li1, Lung Wa Chung and Keiji Morokuma).13. Computational Methods for Modeling Free-Radical Polymerization (Michelle L. Coote and Ching Y. Lin). 14. Evaluation of Non-Linear Optical Properties ofLarge Conjugated Molecular Systems by Long-Range Corrected Density-FunctionalTheory (Hideo Dekino, Akihide Miyazaki, Jong-Won Song and Kimihiko Hirao). 15. Calculating the Raman and HyperRaman Spectra of Large Molecules and Molecules Interacting with Nanoparticles (Nicholas Valley, Lasse Jensen, Jochen Autschbach and George C. Schatz). 16. Iron Surfaces and Interfaces: Properties from Density Functional Theory (Irene Yarovsky, Michelle J. S. Spencer and Ian K. Snook). 17. Surface Chemistry and Catalysis from Ab initio-based Multiscale Approaches (Catherine Stampfl and Simone Piccinin). 18. Molecular spintronics (Woo Youn and Kwang S. Kim).

• ISBN: 978-0-470-48788-4
• Editorial: John Wiley & Sons
• Encuadernacion: Cartoné
• Páginas: 575
• Fecha Publicación: 21/02/2011
• Nº Volúmenes: 1
• Idioma: Inglés