ISSN:
1573-4900
Keywords:
Tight-binding molecular dynamics
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Silicon
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Carbon
Source:
Springer Online Journal Archives 1860-2000
Topics:
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
Notes:
Summary Tight-binding molecular dynamics has recently emerged as a useful method for atomistic simulation of the structural, dynamical and electronic properties of realistic materials. The method incorporates quantum-mechanical calculations into molecular dynamics through an empirical tight-binding Hamiltonian and bridges the gap between ab initio molecular dynamics and simulations using empirical classical potentials. In this paper, we review the accuracy, efficiency, and predictive power of the method and discuss some opportunities and challenges for future development.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01185646
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