DOI: 10.1557/mrs2007.188. Coupled Quantum–Atomistic and Quantum–Continuum Mechanics Methods in Materials Research

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

10.1557/mrs2007.188

Crossref journal-article

Springer Science and Business Media LLC

MRS Bulletin (297)

Abstract

AbstractThe 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.

Bibliography

Ramasubramaniam, A., & Carter, E. A. (2007). Coupled QuantumâAtomistic and QuantumâContinuum Mechanics Methods in Materials Research. MRS Bulletin, 32(11), 913â918.

Authors 2

Ashwin Ramasubramaniam (first)
Emily A. Carter (additional)

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Dates

Type	When
Created	14 years, 7 months ago (Feb. 2, 2011, 7:49 a.m.)
Deposited	4 years, 6 months ago (Feb. 24, 2021, 5:10 p.m.)
Indexed	1 year, 3 months ago (May 29, 2024, 4:30 p.m.)
Issued	17 years, 10 months ago (Nov. 1, 2007)
Published	17 years, 10 months ago (Nov. 1, 2007)
Published Online	14 years, 7 months ago (Jan. 31, 2011)
Published Print	17 years, 10 months ago (Nov. 1, 2007)

Funders 0

None

BibTeX

@article{Ramasubramaniam_2007, title={Coupled Quantum–Atomistic and Quantum–Continuum Mechanics Methods in Materials Research}, volume={32}, ISSN={1938-1425}, url={http://dx.doi.org/10.1557/mrs2007.188}, DOI={10.1557/mrs2007.188}, number={11}, journal={MRS Bulletin}, publisher={Springer Science and Business Media LLC}, author={Ramasubramaniam, Ashwin and Carter, Emily A.}, year={2007}, month=nov, pages={913–918} }

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