Quantum Simulations of Materials and Biological Systems features contributions from leading world experts in the fields of density functional theory (DFT) and its applications to material and biological systems. The recent developments of correlation functionals, implementations of Time-dependent algorithm into DFTB+ method are presented. The applications of DFT method to large materials and biological systems such as understanding of optical and electronic properties of nanoparticles, X-ray structure refinement of proteins, the catalytic process of enzymes and photochemistry of phytochromes are detailed. In addition, the book reviews the recent developments of methods for protein design and engineering, as well as ligand-based drug design. Some insightful information about the 2011 International Symposium on Computational Sciences is also provided. Quantum Simulations of Materials and Biological Systems is aimed at faculties and researchers in the fields of computational physics, chemistry and biology, as well as at the biotech and pharmaceutical industries.

In this Brief, authors introduce the advance in theoretical and experimental techniques for determining the thermal conductivity in nanomaterials, and focus on review of their recent theoretical studies on the thermal properties of silicon-based nanomaterials, such as zero-dimensional silicon nanoclusters, one-dimensional silicon nanowires, and graphenelike two-dimensional silicene. The specific subject matters covered include: size effect of thermal stability and phonon thermal transport in spherical silicon nanoclusters, surface effects of phonon thermal transport in silicon nanowires, and defects effects of phonon thermal transport in silicene. The results obtained are supplemented by numerical calculations, presented as tables and figures. The potential applications of these findings in nanoelectrics and thermoelectric energy conversion are also discussed. In this regard, this Brief represents an authoritative, systematic, and detailed description of the current status of phonon thermal transport in silicon-based nanomaterials. This Brief should be a highly valuable reference for young scientists and postgraduate students active in the fields of nanoscale thermal transport and silicon-based nanomaterials.

Quantum Simulations of Materials and Biological Systems features contributions from leading world experts in the fields of density functional theory (DFT) and its applications to material and biological systems. The recent developments of correlation functionals, implementations of Time-dependent algorithm into DFTB+ method are presented. The applications of DFT method to large materials and biological systems such as understanding of optical and electronic properties of nanoparticles, X-ray structure refinement of proteins, the catalytic process of enzymes and photochemistry of phytochromes are detailed. In addition, the book reviews the recent developments of methods for protein design and engineering, as well as ligand-based drug design. Some insightful information about the 2011 International Symposium on Computational Sciences is also provided. Quantum Simulations of Materials and Biological Systems is aimed at faculties and researchers in the fields of computational physics, chemistry and biology, as well as at the biotech and pharmaceutical industries.

In this volume, Prof. Zhang reviews the systematic theoretical studies in his group on the growth mechanisms and properties of silicon quantum dots, nanotubes and nanowires, including: mechanisms of oxide-assisted growth of silicon nanowires, energetic stability of pristine silicon nanowires and nanotubes, thermal stability of hydrogen terminated silicon nanostructures, size-dependent oxidation of hydrogen terminated silicon nanostructures, excited-state relaxation of hydrogen terminated silicon nanodots, and direct-indirect energy band transitions of silicon nanowires and sheets by surface engineering and straining. He also discusses the potential applications of these findings. This book will mainly benefit those members of the scientific and research community working in nanoscience, surface science, nanomaterials and related fields.