DYNAMICALLY SPANNING THE LENGTH SCALES FROM THE QUANTUM TO THE CONTINUUM

Farid F. Abraham
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Farid F. Abraham: IBM Research Division, Almaden Research Center, San Jose, CA 95120, USA

International Journal of Modern Physics C (IJMPC), 2000, vol. 11, issue 06, 1135-1148

Abstract: A challenging paradigm in computational sciences is the coupling of the continuum, the atomistic, and the quantum descriptions of matter for aunified dynamictreatment of a single physical problem. We described the recent achievement of such a goal. We havespanned the length scalesin a concerted simulation comprising the finite-element method, classical molecular dynamics, quantum tight-binding dynamics and seamless bridges between these different physical descriptions. We illustrate and validate the methodology for rapid crack propagation in silicon.

Date: 2000
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DOI: 10.1142/S0129183100001000

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