Computational Nanoscience documents major recent advances in scientific computation, mathematical models and theory development that specifically target the future applications of nanotechnology. The remarkable improvements in both theoretical methods and computer technology make it now possible for modern computational nanoscience to achieve a new level of chemical accuracy. It places computational nanoscience in the position where it can lead and guide, and not just follow, the experimental efforts. This book will satisfy the current need for comprehensive yet concise and up-to-date survey of the new developments and applications presented by the world leading academics working in different subject areas of computational nanoscience. This book is suitable for at readership will not be solely theoreticians, but also experimental researchers who can learn what computational nanoscience can achieve and how it maybe applied to their work. Post-graduate and undergraduate students will also find this a useful resource.