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Challenges of Computations at the Nanoscale

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Abstract:

Modelling and computations could help in retrieving the actual measurable and predicting new properties and phenomena at the nanoscale if wise developments of numerical techniques like expanded Monte Carlo methods and genetic algorithm would be made. There are exciting opportunities brought by the modern computers to answer the fundamental question “A general theory for all nano-objects or a specific theory for each nano-object?” arising from the observation that structures and phenomena do not correspondingly vary with size in this area. Here we have focused on those properties of nanosized objects that are understandable within classical theories without invoking quantum techniques.

Keywords: DENSITY FUNCTIONAL THEORY; EXTENDED MONTE CARLO METHODS; GENETIC ALGORITHM; MOLECULAR DYNAMICS; MOLECULAR NANOCLUSTERS; STRUCTURE OF CARBON NANOTUBES

Document Type: Research Article

DOI: https://doi.org/10.1166/jctn.2010.1545

Publication date: 2010-09-01

More about this publication?
  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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