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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.
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