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Coupled Quantum–Atomistic and Quantum–Continuum Mechanics Methods in Materials Research

Published online by Cambridge University Press:  31 January 2011

Ashwin Ramasubramaniam  and
Emily A. Carter
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Abstract

The interface of quantum mechanics methods with classical atomistic simulation techniques, such as molecular dynamics and Monte Carlo, continues to be an area of considerable promise and interest. Such coupled quantum–atomistic approaches have been developed and employed, for example, to gain a comprehensive understanding of the energetics, kinetics, and dynamics of chemical processes involving surfaces and interfaces of hard materials. More recently, it has become possible to directly couple first-principles electronic structure techniques to continuum solid mechanics, either on the fly with feedback between length scales or by information passing between length scales. We discuss, with tutorial examples, the merging of quantum mechanics with molecular dynamics and Monte Carlo simulations, as well as quantum–continuum coupled techniques. We illustrate the opportunities offered by incorporation of information from quantum mechanics (reducing assumptions in higher length-scale models) and outline the challenges associated with achieving full predictive capability for the behavior of materials.

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Type
Research Article
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MRS Bulletin , Volume 32 , Issue 11: Multiscale Modeling in Advanced Materials Research , November 2007 , pp. 913 - 918
Copyright
Copyright © Materials Research Society 2007

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