Tight-Binding Approach to Computational Materials Science, Symposium Held December 1-3, 1997, Boston, Massachusetts, USA. Volume 491
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 01, 1998
- Accession Number
- ADA349595
Entities
People
- Antonios Gonis
- Luciano Colombo
- Patrice E. Turchi
Organizations
- Materials Research Society