Accession Number : ADA349595


Title :   Tight-Binding Approach to Computational Materials Science, Symposium Held December 1-3, 1997, Boston, Massachusetts, USA. Volume 491


Descriptive Note : Conference proceedings


Corporate Author : MATERIALS RESEARCH SOCIETY WARRENDALE PA


Personal Author(s) : Turchi, Patrice E. ; Gonis, Antonios ; Colombo, Luciano


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a349595.pdf


Report Date : 1998


Pagination or Media Count : 542


Abstract : The tight-binding model is the simplest scheme within a quantum mechanical framework for describing the energetics of materials which are characterized by fairly localized electrons, such as transition metals and their alloys, or by covalent bonding, such as semiconductors and insulators. Modern tight-binding theory provides a conceptual framework for a physical understanding of the structure of materials and relates the full-scale microscopic, quantum-mechanical computation of materials properties with intuitive chemical and physical arguments. This link between ab inito methods and phenomenological concepts allows one to address a wide range of complex materials issues, and at the same time retain the underlying physics responsible for typical materials behavior. Significant efforts were reported at the symposium that improve the computational techniques relying on the tight-binding model in an attempt to bridge efficiently the length and time scales in predicting materials properties in a physically transparent way.


Descriptors :   *SYMPOSIA , *QUANTUM THEORY , STRUCTURAL PROPERTIES , MONTE CARLO METHOD , ELECTRONIC STATES , ELECTROMAGNETISM.


Subject Categories : ELECTRICITY AND MAGNETISM
      QUANTUM THEORY AND RELATIVITY


Distribution Statement : APPROVED FOR PUBLIC RELEASE