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Presents a unique survey of the theoretical modeling of all phases of carbon
Explores the computational challenges posed by the complex bonding in carbon
Reports the recent and controversial theories, e.g. the occurrence of magnetism
Provides a basis towards a unified theoretical description of carbon
Valuable for the whole community of computational condensed matter physicists
During the last twenty years, the multiplicity of potential carbon structures has consistently posed a formidable challenge to theoretical and computational physicists. Several different methods are currently being used to study the structure and the properties of such systems. These methods include simulations based on empirical potentials, tight-binding calculations and density functional theory (DFT). A combination of these methods is needed to make significant progress in the carbon field.
This volume provides the reader with a survey of state-of-the-art theoretical and computational contributions featuring novel carbon systems (excluding nanotubes). The chapters are authored by leading researchers who are all actively involved with different aspects of carbon structure and property elucidation. Consequently, a variety of methods are presented to the reader. The editors have successfully compiled an informative book that:
showcases the latest results in carbon materials
demonstrates how different theoretical methods are combined
explains how new carbon structures are predicted
Computer-Based Modeling of Novel Carbon Systems and Their Properties is aimed at advanced undergraduates, graduates, and researchers with an interest in computational nanomaterials.