Computational Methods for Large Systems (ePub)

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 for Large 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, and molecular 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 Tight-Binding (SCC-DFTB) method: An efficient approximation of Density Functional Theory (Marcus Elstner and Michael Gaus). 10. An introduction to effective low-energy Hamiltonians in 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 Li¯1, 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

JEFFREY R. REIMERS, PhD, is an Australian Research Council Professorial Research Fellow and works in the fields of molecular electronics and photosynthesis at The University of Sydney. Recently, he has been involved in the design and construction of single-molecule devices and has instituted a scanning-tunneling microscopy laboratory. Dr. Reimers has developed computational methods to solve problems involving strong electron-vibration coupling in biological photosynthesis, electron transport, and metal-organic chemistry.

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