Computational materials chemistry methods and applications
(eBook)

Book Cover
Published:
Dordrecht ; Boston : Kluwer Academic Publishers, [2004].
Format:
eBook
ISBN:
9781402021176, 1402021178
Status:
Available Online
Description
As a result of the advancements in algorithms and the huge increase in speed of computers over the past decade, electronic structure calculations have evolved into a valuable tool for characterizing surface species and for elucidating the pathways for their formation and reactivity. It is also now possible to calculate, including electric field effects, STM images for surface structures. To date the calculation of such images has been dominated by density functional methods, primarily because the computational cost of - curate wave-function based calculations using either realistic cluster or slab models would be prohibitive. DFT calculations have proven especially valuable for elucidating chemical processes on silicon and other semiconductor surfaces. However, it is also clear that some of the systems to which DFT methods have been applied have large non-dynamical correlation effects, which may not be properly handled by the current generation of Kohn-Sham-based density functionals. For example, our CASSCF calculations on the Si(001)/acetylene system reveal that at some geometries there is extensive 86 configuration mixing. This, in turn, could signal problems for DFT cal- lations on these systems. Some of these problem systems can be addressed using ONIOM or other "layering" methods, treating the primary region of interest with a CASMP2 or other multireference-based method, and treating the secondary region by a lower level of electronic structure theory or by use of a molecular mechanics method. ACKNOWLEDGEMENTS We wish to thank H. Jónsson, C. Sosa, D. Sorescu, P. Nachtigall, and T. -C.
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Citations
APA Citation (style guide)

Curtiss, L. A., & Gordon, M. S. (2004). Computational materials chemistry: methods and applications. Dordrecht ; Boston: Kluwer Academic Publishers.

Chicago / Turabian - Author Date Citation (style guide)

Curtiss, L. A and M. S. Gordon. 2004. Computational Materials Chemistry: Methods and Applications. Dordrecht ; Boston: Kluwer Academic Publishers.

Chicago / Turabian - Humanities Citation (style guide)

Curtiss, L. A and M. S. Gordon, Computational Materials Chemistry: Methods and Applications. Dordrecht ; Boston: Kluwer Academic Publishers, 2004.

MLA Citation (style guide)

Curtiss, L. A., and M. S Gordon. Computational Materials Chemistry: Methods and Applications. Dordrecht ; Boston: Kluwer Academic Publishers, 2004. Web.

Note! Citation formats are based on standards as of July 2010. Citations contain only title, author, edition, publisher, and year published. Citations should be used as a guideline and should be double checked for accuracy.
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Language:
English

Notes

Bibliography
Includes bibliographical references and index.
Reproduction
Electronic reproduction.,New York :,Springer,,2008.,Mode of access: World Wide Web.,System requirements: Web browser.,Title from title screen (viewed on Jan. 30, 2008).,Access may be restricted to users at subscribing institutions.
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